[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]methanone

C21H26N6O2 — CID 71790527

IUPAC[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCCN(CCn4cccn4)CC3)[nH]n2)c1
InChIInChI=1S/C21H26N6O2/c1-29-18-6-2-5-17(15-18)19-16-20(24-23-19)21(28)26-9-4-8-25(11-13-26)12-14-27-10-3-7-22-27/h2-3,5-7,10,15-16H,4,8-9,11-14H2,1H3,(H,23,24)
InChIKeyKMSZQZRPNNLSQW-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.13
Rot. Bonds6

About [3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]methanone

[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 71790527) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is [3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]methanone
PubChem CID71790527
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCCN(CCn4cccn4)CC3)[nH]n2)c1
InChIInChI=1S/C21H26N6O2/c1-29-18-6-2-5-17(15-18)19-16-20(24-23-19)21(28)26-9-4-8-25(11-13-26)12-14-27-10-3-7-22-27/h2-3,5-7,10,15-16H,4,8-9,11-14H2,1H3,(H,23,24)
InChIKeyKMSZQZRPNNLSQW-UHFFFAOYSA-N
XLogP2.13
TPSA79.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]methanone 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

[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 20906512
[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19515025
[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]methanone
CID 97115765
[4-(furan-2-ylmethyl)piperazin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 19515033
(4-chlorophenyl)-[4-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone
CID 20910980
(4-aminopiperidin-1-yl)-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 66485063
[4-(2-ethoxyphenyl)piperazin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 46856952
[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 20865028
(3-fluorophenyl)-[4-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone
CID 46969433
ethyl 1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxylate
CID 20918297
[4-(4-chlorophenyl)piperazin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 20906504
3-(3-methoxyphenyl)-N-(1-pyrazol-1-ylpropan-2-yl)-1H-pyrazole-5-carboxamide
CID 70750427

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]methanone (CID 71790527) is [3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]methanone is COc1cccc(-c2cc(C(=O)N3CCCN(CCn4cccn4)CC3)[nH]n2)c1.
What is the InChIKey of [3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is KMSZQZRPNNLSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-29-18-6-2-5-17(15-18)19-16-20(24-23-19)21(28)26-9-4-8-25(11-13-26)12-14-27-10-3-7-22-27/h2-3,5-7,10,15-16H,4,8-9,11-14H2,1H3,(H,23,24).
What are the key properties of [3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]methanone?
[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 394.48 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 71790527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).