N-(3,5-dichloro-2-pyridinyl)-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide

C14H9Cl2N5O3S — CID 19496683

IUPACN-(3,5-dichloro-2-pyridinyl)-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
SMILESO=C(Nc1ncc(Cl)cc1Cl)c1cc(Cn2ccc([N+](=O)[O-])n2)cs1
InChIInChI=1S/C14H9Cl2N5O3S/c15-9-4-10(16)13(17-5-9)18-14(22)11-3-8(7-25-11)6-20-2-1-12(19-20)21(23)24/h1-5,7H,6H2,(H,17,18,22)
InChIKeyQYOPDQPMVPBSLT-UHFFFAOYSA-N
MW398.23 g/mol
LogP3.86
Rot. Bonds5

About N-(3,5-dichloro-2-pyridinyl)-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide

N-(3,5-dichloro-2-pyridinyl)-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide (PubChem CID 19496683) has the molecular formula C14H9Cl2N5O3S and a molecular weight of 398.23 g/mol. Its IUPAC name is N-(3,5-dichloro-2-pyridinyl)-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3,5-dichloro-2-pyridinyl)-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
PubChem CID19496683
Molecular FormulaC14H9Cl2N5O3S
Molecular Weight398.23 g/mol
Exact Mass396.98
IUPAC NameN-(3,5-dichloro-2-pyridinyl)-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
SMILESO=C(Nc1ncc(Cl)cc1Cl)c1cc(Cn2ccc([N+](=O)[O-])n2)cs1
InChIInChI=1S/C14H9Cl2N5O3S/c15-9-4-10(16)13(17-5-9)18-14(22)11-3-8(7-25-11)6-20-2-1-12(19-20)21(23)24/h1-5,7H,6H2,(H,17,18,22)
InChIKeyQYOPDQPMVPBSLT-UHFFFAOYSA-N
XLogP3.86
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.23
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methyl-1,3-benzothiazol-2-yl)-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19496708
N-[1-(4-tert-butylphenyl)ethyl]-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19496722
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-[(3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496737
N-(3,5-dichloro-2-pyridinyl)-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19471583
4-[(3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]thiophene-2-carboxamide
CID 19496745
4-[(4-chloropyrazol-1-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiophene-2-carboxamide
CID 19490695
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19494971
4-[(3-nitropyrazol-1-yl)methyl]benzohydrazide
CID 843247
4-[(4-chloropyrazol-1-yl)methyl]-N-(2,6-dichlorophenyl)thiophene-2-carboxamide
CID 19490712
N-(4-methyl-2-nitrophenyl)-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496798
N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496902
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496840

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-2-pyridinyl)-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of N-(3,5-dichloro-2-pyridinyl)-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide (CID 19496683) is N-(3,5-dichloro-2-pyridinyl)-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(3,5-dichloro-2-pyridinyl)-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-(3,5-dichloro-2-pyridinyl)-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide is O=C(Nc1ncc(Cl)cc1Cl)c1cc(Cn2ccc([N+](=O)[O-])n2)cs1.
What is the InChIKey of N-(3,5-dichloro-2-pyridinyl)-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide?
The InChIKey is QYOPDQPMVPBSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N5O3S/c15-9-4-10(16)13(17-5-9)18-14(22)11-3-8(7-25-11)6-20-2-1-12(19-20)21(23)24/h1-5,7H,6H2,(H,17,18,22).
What are the key properties of N-(3,5-dichloro-2-pyridinyl)-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide?
N-(3,5-dichloro-2-pyridinyl)-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide has a molecular weight of 398.23 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-2-pyridinyl)-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19496683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).