(2S)-N-(1,3-dimethylpyrazol-4-yl)-1-methylazepane-2-carboxamide

C13H22N4O — CID 164640035

IUPAC(2S)-N-(1,3-dimethylpyrazol-4-yl)-1-methylazepane-2-carboxamide
SMILESCc1nn(C)cc1NC(=O)[C@@H]1CCCCCN1C
InChIInChI=1S/C13H22N4O/c1-10-11(9-17(3)15-10)14-13(18)12-7-5-4-6-8-16(12)2/h9,12H,4-8H2,1-3H3,(H,14,18)/t12-/m0/s1
InChIKeyKDYCDCMUCXNDPW-LBPRGKRZSA-N
MW250.35 g/mol
LogP1.54
Rot. Bonds2

About (2S)-N-(1,3-dimethylpyrazol-4-yl)-1-methylazepane-2-carboxamide

(2S)-N-(1,3-dimethylpyrazol-4-yl)-1-methylazepane-2-carboxamide (PubChem CID 164640035) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is (2S)-N-(1,3-dimethylpyrazol-4-yl)-1-methylazepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(1,3-dimethylpyrazol-4-yl)-1-methylazepane-2-carboxamide
PubChem CID164640035
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name(2S)-N-(1,3-dimethylpyrazol-4-yl)-1-methylazepane-2-carboxamide
SMILESCc1nn(C)cc1NC(=O)[C@@H]1CCCCCN1C
InChIInChI=1S/C13H22N4O/c1-10-11(9-17(3)15-10)14-13(18)12-7-5-4-6-8-16(12)2/h9,12H,4-8H2,1-3H3,(H,14,18)/t12-/m0/s1
InChIKeyKDYCDCMUCXNDPW-LBPRGKRZSA-N
XLogP1.54
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-cyclopentyl-3-oxopiperazin-1-yl)-N-(1,3-dimethylpyrazol-4-yl)acetamide
CID 46981176
2-(4-cyclopentyl-3-oxopiperazin-1-yl)-N-(1,5-dimethylpyrazol-4-yl)acetamide
CID 46981183
1-ethyl-N-[(7-oxoazepan-2-yl)methyl]pyrazole-3-carboxamide
CID 91920116
2-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]-N-(1,3-dimethyl-1H-pyrazol-4-yl)acetamide
CID 56868941
2-methyl-N-[(7-oxoazepan-2-yl)methyl]pyrazole-3-carboxamide
CID 110196430
(2S)-N-cyclohexyl-2-[(1,3-dimethylpyrazol-4-yl)amino]-N-ethylpropanamide
CID 99836569
2-[cyclopentyl(methyl)amino]-N-(1,3-dimethyl-1H-pyrazol-4-yl)acetamide
CID 132426762
(2S)-N-methyl-N-(1-methylpyrazol-4-yl)-7-oxoazepane-2-carboxamide
CID 164636195
(2S)-2-amino-3-cyclopentyl-N-[5-(difluoromethyl)-1-methylpyrazol-4-yl]propanamide
CID 177043347
(2S)-2-amino-3-cyclopentyl-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]propanamide
CID 177043450
N-(2-oxoazepan-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 45818847
N-[(3R)-2-oxoazepan-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 93615419

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-dimethylpyrazol-4-yl)-1-methylazepane-2-carboxamide?
The IUPAC name of (2S)-N-(1,3-dimethylpyrazol-4-yl)-1-methylazepane-2-carboxamide (CID 164640035) is (2S)-N-(1,3-dimethylpyrazol-4-yl)-1-methylazepane-2-carboxamide.
What is the SMILES notation for (2S)-N-(1,3-dimethylpyrazol-4-yl)-1-methylazepane-2-carboxamide?
The canonical SMILES for (2S)-N-(1,3-dimethylpyrazol-4-yl)-1-methylazepane-2-carboxamide is Cc1nn(C)cc1NC(=O)[C@@H]1CCCCCN1C.
What is the InChIKey of (2S)-N-(1,3-dimethylpyrazol-4-yl)-1-methylazepane-2-carboxamide?
The InChIKey is KDYCDCMUCXNDPW-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H22N4O/c1-10-11(9-17(3)15-10)14-13(18)12-7-5-4-6-8-16(12)2/h9,12H,4-8H2,1-3H3,(H,14,18)/t12-/m0/s1.
What are the key properties of (2S)-N-(1,3-dimethylpyrazol-4-yl)-1-methylazepane-2-carboxamide?
(2S)-N-(1,3-dimethylpyrazol-4-yl)-1-methylazepane-2-carboxamide has a molecular weight of 250.35 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-dimethylpyrazol-4-yl)-1-methylazepane-2-carboxamide is sourced from PubChem (CID 164640035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).