(3-chlorophenyl)-[4-(2-propan-2-ylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone

C19H23ClN4O2 — CID 136515481

IUPAC(3-chlorophenyl)-[4-(2-propan-2-ylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCC(C)n1nccc1C(=O)N1CCCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H23ClN4O2/c1-14(2)24-17(7-8-21-24)19(26)23-10-4-9-22(11-12-23)18(25)15-5-3-6-16(20)13-15/h3,5-8,13-14H,4,9-12H2,1-2H3
InChIKeyFQNJCSNRMZLPTP-UHFFFAOYSA-N
MW374.87 g/mol
LogP3.11
Rot. Bonds3

About (3-chlorophenyl)-[4-(2-propan-2-ylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone

(3-chlorophenyl)-[4-(2-propan-2-ylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 136515481) has the molecular formula C19H23ClN4O2 and a molecular weight of 374.87 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-(2-propan-2-ylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-(2-propan-2-ylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID136515481
Molecular FormulaC19H23ClN4O2
Molecular Weight374.87 g/mol
Exact Mass374.15
IUPAC Name(3-chlorophenyl)-[4-(2-propan-2-ylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCC(C)n1nccc1C(=O)N1CCCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H23ClN4O2/c1-14(2)24-17(7-8-21-24)19(26)23-10-4-9-22(11-12-23)18(25)15-5-3-6-16(20)13-15/h3,5-8,13-14H,4,9-12H2,1-2H3
InChIKeyFQNJCSNRMZLPTP-UHFFFAOYSA-N
XLogP3.11
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808412
(3-aminophenyl)-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119747861
(2R)-2-amino-1-[4-(3-chlorobenzoyl)piperazin-1-yl]propan-1-one
CID 119278856
(3-chlorophenyl)-(4-propan-2-ylpiperazin-4-ium-1-yl)methanone
CID 4743763
ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798803
2-[4-(3-chlorobenzoyl)piperazin-1-yl]propanoic acid
CID 62317082
[(3R)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone
CID 125002971
(3-chlorophenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808411
[4-(aminomethyl)phenyl]-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 119302772
(3-chlorophenyl)-[4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 53182187
2-amino-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 119302778
1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethylamino)ethanone
CID 119747878

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-(2-propan-2-ylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-(2-propan-2-ylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone (CID 136515481) is (3-chlorophenyl)-[4-(2-propan-2-ylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-(2-propan-2-ylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-(2-propan-2-ylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone is CC(C)n1nccc1C(=O)N1CCCN(C(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of (3-chlorophenyl)-[4-(2-propan-2-ylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is FQNJCSNRMZLPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O2/c1-14(2)24-17(7-8-21-24)19(26)23-10-4-9-22(11-12-23)18(25)15-5-3-6-16(20)13-15/h3,5-8,13-14H,4,9-12H2,1-2H3.
What are the key properties of (3-chlorophenyl)-[4-(2-propan-2-ylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
(3-chlorophenyl)-[4-(2-propan-2-ylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 374.87 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-(2-propan-2-ylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 136515481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).