(3-chloro-5-methoxyphenyl)-[4-(1H-pyrazole-4-carbonyl)-1,4-diazepan-1-yl]methanone

C17H19ClN4O3 — CID 134708918

IUPAC(3-chloro-5-methoxyphenyl)-[4-(1H-pyrazole-4-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1cc(Cl)cc(C(=O)N2CCCN(C(=O)c3cn[nH]c3)CC2)c1
InChIInChI=1S/C17H19ClN4O3/c1-25-15-8-12(7-14(18)9-15)16(23)21-3-2-4-22(6-5-21)17(24)13-10-19-20-11-13/h7-11H,2-6H2,1H3,(H,19,20)
InChIKeyKGAULWFGRJGSLI-UHFFFAOYSA-N
MW362.82 g/mol
LogP2.06
Rot. Bonds3

About (3-chloro-5-methoxyphenyl)-[4-(1H-pyrazole-4-carbonyl)-1,4-diazepan-1-yl]methanone

(3-chloro-5-methoxyphenyl)-[4-(1H-pyrazole-4-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 134708918) has the molecular formula C17H19ClN4O3 and a molecular weight of 362.82 g/mol. Its IUPAC name is (3-chloro-5-methoxyphenyl)-[4-(1H-pyrazole-4-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-5-methoxyphenyl)-[4-(1H-pyrazole-4-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID134708918
Molecular FormulaC17H19ClN4O3
Molecular Weight362.82 g/mol
Exact Mass362.11
IUPAC Name(3-chloro-5-methoxyphenyl)-[4-(1H-pyrazole-4-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1cc(Cl)cc(C(=O)N2CCCN(C(=O)c3cn[nH]c3)CC2)c1
InChIInChI=1S/C17H19ClN4O3/c1-25-15-8-12(7-14(18)9-15)16(23)21-3-2-4-22(6-5-21)17(24)13-10-19-20-11-13/h7-11H,2-6H2,1H3,(H,19,20)
InChIKeyKGAULWFGRJGSLI-UHFFFAOYSA-N
XLogP2.06
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3-chloro-5-methoxyphenyl)-[4-(1H-pyrazole-4-carbonyl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

azetidin-1-yl(1H-pyrazol-4-yl)methanone
CID 130157927
[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 108545116
[4-(3,5-dichlorophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 113080341
(4-chloropiperidin-1-yl)-(1H-pyrazol-4-yl)methanone
CID 63390634
(3,5-dimethoxyphenyl)-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 18152981
3-[(3R)-1-(3-chloro-5-methoxybenzoyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137210454
3-methoxy-5-(piperidine-1-carbonyl)benzoic acid
CID 58738055
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone
CID 80665317
[4-methoxy-2-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 72896336
[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3-methoxyphenyl)methanone
CID 108543910
(3-chloro-5-methoxyphenyl)-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)methanone
CID 50955951
(4-propylpiperazin-1-yl)-(1H-pyrazol-4-yl)methanone
CID 43582709

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-methoxyphenyl)-[4-(1H-pyrazole-4-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-chloro-5-methoxyphenyl)-[4-(1H-pyrazole-4-carbonyl)-1,4-diazepan-1-yl]methanone (CID 134708918) is (3-chloro-5-methoxyphenyl)-[4-(1H-pyrazole-4-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-chloro-5-methoxyphenyl)-[4-(1H-pyrazole-4-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-chloro-5-methoxyphenyl)-[4-(1H-pyrazole-4-carbonyl)-1,4-diazepan-1-yl]methanone is COc1cc(Cl)cc(C(=O)N2CCCN(C(=O)c3cn[nH]c3)CC2)c1.
What is the InChIKey of (3-chloro-5-methoxyphenyl)-[4-(1H-pyrazole-4-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is KGAULWFGRJGSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3/c1-25-15-8-12(7-14(18)9-15)16(23)21-3-2-4-22(6-5-21)17(24)13-10-19-20-11-13/h7-11H,2-6H2,1H3,(H,19,20).
What are the key properties of (3-chloro-5-methoxyphenyl)-[4-(1H-pyrazole-4-carbonyl)-1,4-diazepan-1-yl]methanone?
(3-chloro-5-methoxyphenyl)-[4-(1H-pyrazole-4-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 362.82 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-methoxyphenyl)-[4-(1H-pyrazole-4-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 134708918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).