(2R)-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(4-methoxyphenyl)azepane-1-carboxamide

C21H30N4O2 — CID 94121993

IUPAC(2R)-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(4-methoxyphenyl)azepane-1-carboxamide
SMILESCOc1ccc([C@H]2CCCCCN2C(=O)N[C@@H](C)c2cnn(C)c2C)cc1
InChIInChI=1S/C21H30N4O2/c1-15(19-14-22-24(3)16(19)2)23-21(26)25-13-7-5-6-8-20(25)17-9-11-18(27-4)12-10-17/h9-12,14-15,20H,5-8,13H2,1-4H3,(H,23,26)/t15-,20+/m0/s1
InChIKeyHCPJRTLQQLPULO-MGPUTAFESA-N
MW370.50 g/mol
LogP4.13
Rot. Bonds4

About (2R)-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(4-methoxyphenyl)azepane-1-carboxamide

(2R)-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(4-methoxyphenyl)azepane-1-carboxamide (PubChem CID 94121993) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(4-methoxyphenyl)azepane-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(4-methoxyphenyl)azepane-1-carboxamide
PubChem CID94121993
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name(2R)-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(4-methoxyphenyl)azepane-1-carboxamide
SMILESCOc1ccc([C@H]2CCCCCN2C(=O)N[C@@H](C)c2cnn(C)c2C)cc1
InChIInChI=1S/C21H30N4O2/c1-15(19-14-22-24(3)16(19)2)23-21(26)25-13-7-5-6-8-20(25)17-9-11-18(27-4)12-10-17/h9-12,14-15,20H,5-8,13H2,1-4H3,(H,23,26)/t15-,20+/m0/s1
InChIKeyHCPJRTLQQLPULO-MGPUTAFESA-N
XLogP4.13
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(4-methoxyphenyl)azepane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Isopropyl-3-(4-methoxy-phenyl)-2,4,5,6,7,8-hexahydro-1,2,6-triaza-azulene
CID 11358099
N-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-propylpiperidin-4-amine
CID 16190345
2-Isopropyl-3-(4-trifluoromethoxy-phenyl)-2,4,5,6,7,8-hexahydro-1,2,6-triaza-azulene
CID 59752538
3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-N-(4-methoxybenzyl)-4,5-dihydroisoxazole-5-carboxamide
CID 3242934
N-[(4-methoxyphenyl)methyl]-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide
CID 5308627
2-[[1-(2-Cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile
CID 2389775
1-(1,3-dimethyl-1H-pyrazol-4-yl)-N-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}ethanamine
CID 16192352
N-[2-[3-(2-methoxyphenyl)pyrazol-1-yl]ethyl]piperidine-1-carboxamide
CID 155519785
N-[2-[3-(3-methoxyphenyl)pyrazol-1-yl]ethyl]piperidine-1-carboxamide
CID 155537385
N-[2-[3-(4-methoxyphenyl)pyrazol-1-yl]ethyl]piperidine-1-carboxamide
CID 155566254
5-HT2A/5-HT2C inverse agonist 1
CID 169811671
1-[(8S)-5-methyl-5-azaspiro[2.5]octan-8-yl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-[(1-methylpyrazol-3-yl)methyl]urea
CID 169811703

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(4-methoxyphenyl)azepane-1-carboxamide?
The IUPAC name of (2R)-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(4-methoxyphenyl)azepane-1-carboxamide (CID 94121993) is (2R)-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(4-methoxyphenyl)azepane-1-carboxamide.
What is the SMILES notation for (2R)-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(4-methoxyphenyl)azepane-1-carboxamide?
The canonical SMILES for (2R)-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(4-methoxyphenyl)azepane-1-carboxamide is COc1ccc([C@H]2CCCCCN2C(=O)N[C@@H](C)c2cnn(C)c2C)cc1.
What is the InChIKey of (2R)-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(4-methoxyphenyl)azepane-1-carboxamide?
The InChIKey is HCPJRTLQQLPULO-MGPUTAFESA-N. The full InChI is InChI=1S/C21H30N4O2/c1-15(19-14-22-24(3)16(19)2)23-21(26)25-13-7-5-6-8-20(25)17-9-11-18(27-4)12-10-17/h9-12,14-15,20H,5-8,13H2,1-4H3,(H,23,26)/t15-,20+/m0/s1.
What are the key properties of (2R)-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(4-methoxyphenyl)azepane-1-carboxamide?
(2R)-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(4-methoxyphenyl)azepane-1-carboxamide has a molecular weight of 370.50 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(4-methoxyphenyl)azepane-1-carboxamide is sourced from PubChem (CID 94121993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).