2-[[4-(1-chloropropyl)pyrazol-1-yl]methyl]-3,5-dimethyl-4-nitropyridine

C14H17ClN4O2 — CID 103183871

IUPAC2-[[4-(1-chloropropyl)pyrazol-1-yl]methyl]-3,5-dimethyl-4-nitropyridine
SMILESCCC(Cl)c1cnn(Cc2ncc(C)c([N+](=O)[O-])c2C)c1
InChIInChI=1S/C14H17ClN4O2/c1-4-12(15)11-6-17-18(7-11)8-13-10(3)14(19(20)21)9(2)5-16-13/h5-7,12H,4,8H2,1-3H3
InChIKeySBCIHICNPQAWHN-UHFFFAOYSA-N
MW308.77 g/mol
LogP3.54
Rot. Bonds5

About 2-[[4-(1-chloropropyl)pyrazol-1-yl]methyl]-3,5-dimethyl-4-nitropyridine

2-[[4-(1-chloropropyl)pyrazol-1-yl]methyl]-3,5-dimethyl-4-nitropyridine (PubChem CID 103183871) has the molecular formula C14H17ClN4O2 and a molecular weight of 308.77 g/mol. Its IUPAC name is 2-[[4-(1-chloropropyl)pyrazol-1-yl]methyl]-3,5-dimethyl-4-nitropyridine.

Molecular Properties

Compound Name2-[[4-(1-chloropropyl)pyrazol-1-yl]methyl]-3,5-dimethyl-4-nitropyridine
PubChem CID103183871
Molecular FormulaC14H17ClN4O2
Molecular Weight308.77 g/mol
Exact Mass308.10
IUPAC Name2-[[4-(1-chloropropyl)pyrazol-1-yl]methyl]-3,5-dimethyl-4-nitropyridine
SMILESCCC(Cl)c1cnn(Cc2ncc(C)c([N+](=O)[O-])c2C)c1
InChIInChI=1S/C14H17ClN4O2/c1-4-12(15)11-6-17-18(7-11)8-13-10(3)14(19(20)21)9(2)5-16-13/h5-7,12H,4,8H2,1-3H3
InChIKeySBCIHICNPQAWHN-UHFFFAOYSA-N
XLogP3.54
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(1-chloropropyl)pyrazol-1-yl]methyl]-4-methoxy-3,5-dimethylpyridine
CID 62732030
2-(3,5-dimethyl-4-nitro-2-pyridinyl)acetic acid
CID 103185934
2-(3-chlorobutyl)-3,5-dimethyl-4-nitropyridine
CID 103182406
1-[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]triazol-4-yl]-N-methylmethanamine
CID 103183039
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pentan-2-ol
CID 103182311
2-(chloromethyl)-3,5-dimethyl-4-nitropyridine;hydrate;hydrochloride
CID 141317816
1-(3,5-dimethyl-4-nitro-2-pyridinyl)pentan-3-amine
CID 103186135
1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]azetidin-3-amine
CID 103186311
2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrazole-3-carboxylic acid
CID 103186054
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylpentan-2-amine
CID 103185579
1-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-methylpentan-3-amine
CID 103186145
1-[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]imidazol-4-yl]propan-2-amine
CID 106721221

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-chloropropyl)pyrazol-1-yl]methyl]-3,5-dimethyl-4-nitropyridine?
The IUPAC name of 2-[[4-(1-chloropropyl)pyrazol-1-yl]methyl]-3,5-dimethyl-4-nitropyridine (CID 103183871) is 2-[[4-(1-chloropropyl)pyrazol-1-yl]methyl]-3,5-dimethyl-4-nitropyridine.
What is the SMILES notation for 2-[[4-(1-chloropropyl)pyrazol-1-yl]methyl]-3,5-dimethyl-4-nitropyridine?
The canonical SMILES for 2-[[4-(1-chloropropyl)pyrazol-1-yl]methyl]-3,5-dimethyl-4-nitropyridine is CCC(Cl)c1cnn(Cc2ncc(C)c([N+](=O)[O-])c2C)c1.
What is the InChIKey of 2-[[4-(1-chloropropyl)pyrazol-1-yl]methyl]-3,5-dimethyl-4-nitropyridine?
The InChIKey is SBCIHICNPQAWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2/c1-4-12(15)11-6-17-18(7-11)8-13-10(3)14(19(20)21)9(2)5-16-13/h5-7,12H,4,8H2,1-3H3.
What are the key properties of 2-[[4-(1-chloropropyl)pyrazol-1-yl]methyl]-3,5-dimethyl-4-nitropyridine?
2-[[4-(1-chloropropyl)pyrazol-1-yl]methyl]-3,5-dimethyl-4-nitropyridine has a molecular weight of 308.77 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-chloropropyl)pyrazol-1-yl]methyl]-3,5-dimethyl-4-nitropyridine is sourced from PubChem (CID 103183871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).