2-chloro-5-isocyanopyridine;2-[3-(difluoromethyl)pyrazol-1-yl]-5-ethylpyridine;6-[3-(difluoromethyl)pyrazol-1-yl]pyridine-3-carbonitrile;[6-[3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]methanamine;6-(3-formylpyrazol-1-yl)pyridine-3-carbonitrile;1H-pyrazole-5-carbaldehyde

C51H40ClF6N19O2 — CID 160534824

IUPAC2-chloro-5-isocyanopyridine;2-[3-(difluoromethyl)pyrazol-1-yl]-5-ethylpyridine;6-[3-(difluoromethyl)pyrazol-1-yl]pyridine-3-carbonitrile;[6-[3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]methanamine;6-(3-formylpyrazol-1-yl)pyridine-3-carbonitrile;1H-pyrazole-5-carbaldehyde
SMILESCCc1ccc(-n2ccc(C(F)F)n2)nc1.N#Cc1ccc(-n2ccc(C(F)F)n2)nc1.N#Cc1ccc(-n2ccc(C=O)n2)nc1.NCc1ccc(-n2ccc(C(F)F)n2)nc1.O=Cc1ccn[nH]1.[C-]#[N+]c1ccc(Cl)nc1
InChIInChI=1S/C11H11F2N3.C10H10F2N4.C10H6F2N4.C10H6N4O.C6H3ClN2.C4H4N2O/c1-2-8-3-4-10(14-7-8)16-6-5-9(15-16)11(12)13;2*11-10(12)8-3-4-16(15-8)9-2-1-7(5-13)6-14-9;11-5-8-1-2-10(12-6-8)14-4-3-9(7-15)13-14;1-8-5-2-3-6(7)9-4-5;7-3-4-1-2-5-6-4/h3-7,11H,2H2,1H3;1-4,6,10H,5,13H2;1-4,6,10H;1-4,6-7H;2-4H;1-3H,(H,5,6)
InChIKeyQWABCRNGTWFEIO-UHFFFAOYSA-N
MW1100.45 g/mol
LogP9.97
Rot. Bonds11

About 2-chloro-5-isocyanopyridine;2-[3-(difluoromethyl)pyrazol-1-yl]-5-ethylpyridine;6-[3-(difluoromethyl)pyrazol-1-yl]pyridine-3-carbonitrile;[6-[3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]methanamine;6-(3-formylpyrazol-1-yl)pyridine-3-carbonitrile;1H-pyrazole-5-carbaldehyde

2-chloro-5-isocyanopyridine;2-[3-(difluoromethyl)pyrazol-1-yl]-5-ethylpyridine;6-[3-(difluoromethyl)pyrazol-1-yl]pyridine-3-carbonitrile;[6-[3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]methanamine;6-(3-formylpyrazol-1-yl)pyridine-3-carbonitrile;1H-pyrazole-5-carbaldehyde (PubChem CID 160534824) has the molecular formula C51H40ClF6N19O2 and a molecular weight of 1100.45 g/mol. Its IUPAC name is 2-chloro-5-isocyanopyridine;2-[3-(difluoromethyl)pyrazol-1-yl]-5-ethylpyridine;6-[3-(difluoromethyl)pyrazol-1-yl]pyridine-3-carbonitrile;[6-[3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]methanamine;6-(3-formylpyrazol-1-yl)pyridine-3-carbonitrile;1H-pyrazole-5-carbaldehyde.

Molecular Properties

Compound Name2-chloro-5-isocyanopyridine;2-[3-(difluoromethyl)pyrazol-1-yl]-5-ethylpyridine;6-[3-(difluoromethyl)pyrazol-1-yl]pyridine-3-carbonitrile;[6-[3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]methanamine;6-(3-formylpyrazol-1-yl)pyridine-3-carbonitrile;1H-pyrazole-5-carbaldehyde
PubChem CID160534824
Molecular FormulaC51H40ClF6N19O2
Molecular Weight1100.45 g/mol
Exact Mass1099.32
IUPAC Name2-chloro-5-isocyanopyridine;2-[3-(difluoromethyl)pyrazol-1-yl]-5-ethylpyridine;6-[3-(difluoromethyl)pyrazol-1-yl]pyridine-3-carbonitrile;[6-[3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]methanamine;6-(3-formylpyrazol-1-yl)pyridine-3-carbonitrile;1H-pyrazole-5-carbaldehyde
SMILESCCc1ccc(-n2ccc(C(F)F)n2)nc1.N#Cc1ccc(-n2ccc(C(F)F)n2)nc1.N#Cc1ccc(-n2ccc(C=O)n2)nc1.NCc1ccc(-n2ccc(C(F)F)n2)nc1.O=Cc1ccn[nH]1.[C-]#[N+]c1ccc(Cl)nc1
InChIInChI=1S/C11H11F2N3.C10H10F2N4.C10H6F2N4.C10H6N4O.C6H3ClN2.C4H4N2O/c1-2-8-3-4-10(14-7-8)16-6-5-9(15-16)11(12)13;2*11-10(12)8-3-4-16(15-8)9-2-1-7(5-13)6-14-9;11-5-8-1-2-10(12-6-8)14-4-3-9(7-15)13-14;1-8-5-2-3-6(7)9-4-5;7-3-4-1-2-5-6-4/h3-7,11H,2H2,1H3;1-4,6,10H,5,13H2;1-4,6,10H;1-4,6-7H;2-4H;1-3H,(H,5,6)
InChIKeyQWABCRNGTWFEIO-UHFFFAOYSA-N
XLogP9.97
TPSA276.51 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001100.45
LogP ≤ 59.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-chloro-5-isocyanopyridine;2-[3-(difluoromethyl)pyrazol-1-yl]-5-ethylpyridine;6-[3-(difluoromethyl)pyrazol-1-yl]pyridine-3-carbonitrile;[6-[3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]methanamine;6-(3-formylpyrazol-1-yl)pyridine-3-carbonitrile;1H-pyrazole-5-carbaldehyde with MolForge

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Related Compounds

5-acetyl-1H-pyrrole-3-carbonitrile;aminourea;2-[1-(4-cyano-1H-pyrrol-2-yl)ethylideneamino]acetamide;hydrogen peroxide;5-(4-isocyano-1H-pyrrol-2-yl)-1H-pyrazole-4-carbaldehyde;(2R)-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrole-3-carbonitrile;5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrole-3-carboxamide;hydrochloride
CID 160529594
2-chloro-5-isocyanopyridine;2-[4-(difluoromethyl)pyrazol-1-yl]-5-isocyanopyridine;[6-[4-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]methanamine;1-(5-isocyano-2-pyridinyl)pyrazole-4-carbaldehyde;2H-pyrrole-4-carbaldehyde
CID 157899372
tert-butyl N-[[6-[3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]methyl]carbamate;2-chloro-5-isocyanopyridine;2-[3-(difluoromethyl)pyrazol-1-yl]-5-isocyanopyridine;[6-[3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]methanamine;1-(5-isocyano-2-pyridinyl)pyrazole-3-carbaldehyde;1H-pyrazole-5-carbaldehyde
CID 161264429

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-isocyanopyridine;2-[3-(difluoromethyl)pyrazol-1-yl]-5-ethylpyridine;6-[3-(difluoromethyl)pyrazol-1-yl]pyridine-3-carbonitrile;[6-[3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]methanamine;6-(3-formylpyrazol-1-yl)pyridine-3-carbonitrile;1H-pyrazole-5-carbaldehyde?
The IUPAC name of 2-chloro-5-isocyanopyridine;2-[3-(difluoromethyl)pyrazol-1-yl]-5-ethylpyridine;6-[3-(difluoromethyl)pyrazol-1-yl]pyridine-3-carbonitrile;[6-[3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]methanamine;6-(3-formylpyrazol-1-yl)pyridine-3-carbonitrile;1H-pyrazole-5-carbaldehyde (CID 160534824) is 2-chloro-5-isocyanopyridine;2-[3-(difluoromethyl)pyrazol-1-yl]-5-ethylpyridine;6-[3-(difluoromethyl)pyrazol-1-yl]pyridine-3-carbonitrile;[6-[3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]methanamine;6-(3-formylpyrazol-1-yl)pyridine-3-carbonitrile;1H-pyrazole-5-carbaldehyde.
What is the SMILES notation for 2-chloro-5-isocyanopyridine;2-[3-(difluoromethyl)pyrazol-1-yl]-5-ethylpyridine;6-[3-(difluoromethyl)pyrazol-1-yl]pyridine-3-carbonitrile;[6-[3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]methanamine;6-(3-formylpyrazol-1-yl)pyridine-3-carbonitrile;1H-pyrazole-5-carbaldehyde?
The canonical SMILES for 2-chloro-5-isocyanopyridine;2-[3-(difluoromethyl)pyrazol-1-yl]-5-ethylpyridine;6-[3-(difluoromethyl)pyrazol-1-yl]pyridine-3-carbonitrile;[6-[3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]methanamine;6-(3-formylpyrazol-1-yl)pyridine-3-carbonitrile;1H-pyrazole-5-carbaldehyde is CCc1ccc(-n2ccc(C(F)F)n2)nc1.N#Cc1ccc(-n2ccc(C(F)F)n2)nc1.N#Cc1ccc(-n2ccc(C=O)n2)nc1.NCc1ccc(-n2ccc(C(F)F)n2)nc1.O=Cc1ccn[nH]1.[C-]#[N+]c1ccc(Cl)nc1.
What is the InChIKey of 2-chloro-5-isocyanopyridine;2-[3-(difluoromethyl)pyrazol-1-yl]-5-ethylpyridine;6-[3-(difluoromethyl)pyrazol-1-yl]pyridine-3-carbonitrile;[6-[3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]methanamine;6-(3-formylpyrazol-1-yl)pyridine-3-carbonitrile;1H-pyrazole-5-carbaldehyde?
The InChIKey is QWABCRNGTWFEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3.C10H10F2N4.C10H6F2N4.C10H6N4O.C6H3ClN2.C4H4N2O/c1-2-8-3-4-10(14-7-8)16-6-5-9(15-16)11(12)13;2*11-10(12)8-3-4-16(15-8)9-2-1-7(5-13)6-14-9;11-5-8-1-2-10(12-6-8)14-4-3-9(7-15)13-14;1-8-5-2-3-6(7)9-4-5;7-3-4-1-2-5-6-4/h3-7,11H,2H2,1H3;1-4,6,10H,5,13H2;1-4,6,10H;1-4,6-7H;2-4H;1-3H,(H,5,6).
What are the key properties of 2-chloro-5-isocyanopyridine;2-[3-(difluoromethyl)pyrazol-1-yl]-5-ethylpyridine;6-[3-(difluoromethyl)pyrazol-1-yl]pyridine-3-carbonitrile;[6-[3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]methanamine;6-(3-formylpyrazol-1-yl)pyridine-3-carbonitrile;1H-pyrazole-5-carbaldehyde?
2-chloro-5-isocyanopyridine;2-[3-(difluoromethyl)pyrazol-1-yl]-5-ethylpyridine;6-[3-(difluoromethyl)pyrazol-1-yl]pyridine-3-carbonitrile;[6-[3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]methanamine;6-(3-formylpyrazol-1-yl)pyridine-3-carbonitrile;1H-pyrazole-5-carbaldehyde has a molecular weight of 1100.45 g/mol, XLogP of 9.97, 11 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-isocyanopyridine;2-[3-(difluoromethyl)pyrazol-1-yl]-5-ethylpyridine;6-[3-(difluoromethyl)pyrazol-1-yl]pyridine-3-carbonitrile;[6-[3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]methanamine;6-(3-formylpyrazol-1-yl)pyridine-3-carbonitrile;1H-pyrazole-5-carbaldehyde is sourced from PubChem (CID 160534824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).