5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1H-pyrazole-3-carboxamide

C16H22N6O2 — CID 25279471

IUPAC5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1H-pyrazole-3-carboxamide
SMILESCc1cc(C)n(Cc2cc(C(=O)N[C@H]3CCCCNC3=O)n[nH]2)n1
InChIInChI=1S/C16H22N6O2/c1-10-7-11(2)22(21-10)9-12-8-14(20-19-12)16(24)18-13-5-3-4-6-17-15(13)23/h7-8,13H,3-6,9H2,1-2H3,(H,17,23)(H,18,24)(H,19,20)/t13-/m0/s1
InChIKeyHMGMUPJYKINCGI-ZDUSSCGKSA-N
MW330.39 g/mol
LogP0.67
Rot. Bonds4

About 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1H-pyrazole-3-carboxamide

5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1H-pyrazole-3-carboxamide (PubChem CID 25279471) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1H-pyrazole-3-carboxamide
PubChem CID25279471
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1H-pyrazole-3-carboxamide
SMILESCc1cc(C)n(Cc2cc(C(=O)N[C@H]3CCCCNC3=O)n[nH]2)n1
InChIInChI=1S/C16H22N6O2/c1-10-7-11(2)22(21-10)9-12-8-14(20-19-12)16(24)18-13-5-3-4-6-17-15(13)23/h7-8,13H,3-6,9H2,1-2H3,(H,17,23)(H,18,24)(H,19,20)/t13-/m0/s1
InChIKeyHMGMUPJYKINCGI-ZDUSSCGKSA-N
XLogP0.67
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1H-pyrazole-3-carboxamide (CID 25279471) is 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1H-pyrazole-3-carboxamide is Cc1cc(C)n(Cc2cc(C(=O)N[C@H]3CCCCNC3=O)n[nH]2)n1.
What is the InChIKey of 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1H-pyrazole-3-carboxamide?
The InChIKey is HMGMUPJYKINCGI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-10-7-11(2)22(21-10)9-12-8-14(20-19-12)16(24)18-13-5-3-4-6-17-15(13)23/h7-8,13H,3-6,9H2,1-2H3,(H,17,23)(H,18,24)(H,19,20)/t13-/m0/s1.
What are the key properties of 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1H-pyrazole-3-carboxamide?
5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1H-pyrazole-3-carboxamide has a molecular weight of 330.39 g/mol, XLogP of 0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 25279471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).