[(1R,2R)-2-(3-chlorophenyl)cyclopropyl]-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone

C22H25ClN4O2 — CID 146147630

IUPAC[(1R,2R)-2-(3-chlorophenyl)cyclopropyl]-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1n[nH]c2c1CCC2)N1CCCN(C(=O)[C@@H]2C[C@H]2c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H25ClN4O2/c23-15-5-1-4-14(12-15)17-13-18(17)21(28)26-8-3-9-27(11-10-26)22(29)20-16-6-2-7-19(16)24-25-20/h1,4-5,12,17-18H,2-3,6-11,13H2,(H,24,25)/t17-,18+/m0/s1
InChIKeyGQCNLHBAQYPBAQ-ZWKOTPCHSA-N
MW412.92 g/mol
LogP3.03
Rot. Bonds3

About [(1R,2R)-2-(3-chlorophenyl)cyclopropyl]-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone

[(1R,2R)-2-(3-chlorophenyl)cyclopropyl]-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 146147630) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is [(1R,2R)-2-(3-chlorophenyl)cyclopropyl]-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[(1R,2R)-2-(3-chlorophenyl)cyclopropyl]-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID146147630
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC Name[(1R,2R)-2-(3-chlorophenyl)cyclopropyl]-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1n[nH]c2c1CCC2)N1CCCN(C(=O)[C@@H]2C[C@H]2c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H25ClN4O2/c23-15-5-1-4-14(12-15)17-13-18(17)21(28)26-8-3-9-27(11-10-26)22(29)20-16-6-2-7-19(16)24-25-20/h1,4-5,12,17-18H,2-3,6-11,13H2,(H,24,25)/t17-,18+/m0/s1
InChIKeyGQCNLHBAQYPBAQ-ZWKOTPCHSA-N
XLogP3.03
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R,2R)-2-(3-chlorophenyl)cyclopropyl]-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

[2-(3-chlorophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone
CID 119415861
[2-(3-chlorophenyl)piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 120802842
(4-aminopiperidin-1-yl)-[2-(3-chlorophenyl)cyclopropyl]methanone
CID 119374366
[2-(3-chlorophenyl)piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;hydrochloride
CID 120802841
[(1R,2R)-2-(3-chlorophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone
CID 52910524
[2-(3-chlorophenyl)cyclopropyl]-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 56779940
[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
CID 98767571
(4-phenylazepan-1-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 77090678
3-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
CID 72929646
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 126804835
oxolan-2-yl-[4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 134701735
furan-3-yl-[4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 134712403

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-(3-chlorophenyl)cyclopropyl]-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [(1R,2R)-2-(3-chlorophenyl)cyclopropyl]-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone (CID 146147630) is [(1R,2R)-2-(3-chlorophenyl)cyclopropyl]-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [(1R,2R)-2-(3-chlorophenyl)cyclopropyl]-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [(1R,2R)-2-(3-chlorophenyl)cyclopropyl]-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone is O=C(c1n[nH]c2c1CCC2)N1CCCN(C(=O)[C@@H]2C[C@H]2c2cccc(Cl)c2)CC1.
What is the InChIKey of [(1R,2R)-2-(3-chlorophenyl)cyclopropyl]-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is GQCNLHBAQYPBAQ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H25ClN4O2/c23-15-5-1-4-14(12-15)17-13-18(17)21(28)26-8-3-9-27(11-10-26)22(29)20-16-6-2-7-19(16)24-25-20/h1,4-5,12,17-18H,2-3,6-11,13H2,(H,24,25)/t17-,18+/m0/s1.
What are the key properties of [(1R,2R)-2-(3-chlorophenyl)cyclopropyl]-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
[(1R,2R)-2-(3-chlorophenyl)cyclopropyl]-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 412.92 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-(3-chlorophenyl)cyclopropyl]-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 146147630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).