N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1-methylazepane-2-carboxamide

C16H27ClN4O — CID 72885389

IUPACN-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1-methylazepane-2-carboxamide
SMILESCc1nn(CCCNC(=O)C2CCCCCN2C)c(C)c1Cl
InChIInChI=1S/C16H27ClN4O/c1-12-15(17)13(2)21(19-12)11-7-9-18-16(22)14-8-5-4-6-10-20(14)3/h14H,4-11H2,1-3H3,(H,18,22)
InChIKeyBQQWIPPFHJKPJO-UHFFFAOYSA-N
MW326.87 g/mol
LogP2.53
Rot. Bonds5

About N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1-methylazepane-2-carboxamide

N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1-methylazepane-2-carboxamide (PubChem CID 72885389) has the molecular formula C16H27ClN4O and a molecular weight of 326.87 g/mol. Its IUPAC name is N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1-methylazepane-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1-methylazepane-2-carboxamide
PubChem CID72885389
Molecular FormulaC16H27ClN4O
Molecular Weight326.87 g/mol
Exact Mass326.19
IUPAC NameN-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1-methylazepane-2-carboxamide
SMILESCc1nn(CCCNC(=O)C2CCCCCN2C)c(C)c1Cl
InChIInChI=1S/C16H27ClN4O/c1-12-15(17)13(2)21(19-12)11-7-9-18-16(22)14-8-5-4-6-10-20(14)3/h14H,4-11H2,1-3H3,(H,18,22)
InChIKeyBQQWIPPFHJKPJO-UHFFFAOYSA-N
XLogP2.53
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-methyl-N-[3-(1,2,4-triazol-4-yl)propyl]azepane-2-carboxamide
CID 97209651
4-[(1-methylpiperidine-2-carbonyl)amino]butanoic acid
CID 110837340
N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 56876405
4-bromo-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19266245
1-methyl-N-(3-phenylsulfanylpropyl)azepane-2-carboxamide
CID 72913227
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-cyclohexylpropanamide
CID 19543732
N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]cyclohexanamine
CID 62565084
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2,5-dimethylbenzamide
CID 19295543
1-methyl-N-[3-(pyridin-3-ylamino)propyl]azepane-2-carboxamide
CID 72889342
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-pyridin-3-ylacetamide
CID 91778395
1-methyl-N-pent-4-ynylpyrrolidine-2-carboxamide
CID 143354246
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19266535

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1-methylazepane-2-carboxamide?
The IUPAC name of N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1-methylazepane-2-carboxamide (CID 72885389) is N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1-methylazepane-2-carboxamide.
What is the SMILES notation for N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1-methylazepane-2-carboxamide?
The canonical SMILES for N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1-methylazepane-2-carboxamide is Cc1nn(CCCNC(=O)C2CCCCCN2C)c(C)c1Cl.
What is the InChIKey of N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1-methylazepane-2-carboxamide?
The InChIKey is BQQWIPPFHJKPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN4O/c1-12-15(17)13(2)21(19-12)11-7-9-18-16(22)14-8-5-4-6-10-20(14)3/h14H,4-11H2,1-3H3,(H,18,22).
What are the key properties of N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1-methylazepane-2-carboxamide?
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1-methylazepane-2-carboxamide has a molecular weight of 326.87 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1-methylazepane-2-carboxamide is sourced from PubChem (CID 72885389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).