2-[1-(4-chloro-2-methoxybenzoyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one

C20H23ClN4O3 — CID 53165291

IUPAC2-[1-(4-chloro-2-methoxybenzoyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one
SMILESCOc1cc(Cl)ccc1C(=O)N1CCC(c2cc3n(n2)CCCNC3=O)CC1
InChIInChI=1S/C20H23ClN4O3/c1-28-18-11-14(21)3-4-15(18)20(27)24-9-5-13(6-10-24)16-12-17-19(26)22-7-2-8-25(17)23-16/h3-4,11-13H,2,5-10H2,1H3,(H,22,26)
InChIKeyYXCIPYCRSUYRAS-UHFFFAOYSA-N
MW402.88 g/mol
LogP2.70
Rot. Bonds3

About 2-[1-(4-chloro-2-methoxybenzoyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one

2-[1-(4-chloro-2-methoxybenzoyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one (PubChem CID 53165291) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is 2-[1-(4-chloro-2-methoxybenzoyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one.

Molecular Properties

Compound Name2-[1-(4-chloro-2-methoxybenzoyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one
PubChem CID53165291
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Name2-[1-(4-chloro-2-methoxybenzoyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one
SMILESCOc1cc(Cl)ccc1C(=O)N1CCC(c2cc3n(n2)CCCNC3=O)CC1
InChIInChI=1S/C20H23ClN4O3/c1-28-18-11-14(21)3-4-15(18)20(27)24-9-5-13(6-10-24)16-12-17-19(26)22-7-2-8-25(17)23-16/h3-4,11-13H,2,5-10H2,1H3,(H,22,26)
InChIKeyYXCIPYCRSUYRAS-UHFFFAOYSA-N
XLogP2.70
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2,4-dimethylbenzoyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one
CID 53165281
4-(4-chloro-2-methoxybenzoyl)-1,4-diazepan-2-one
CID 62898123
(4-chloro-2-methoxyphenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 136579367
2-[1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one
CID 53165268
1-(4-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 63031979
(4-chloro-2-methoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671460
(4-chloro-2-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119580362
(4-chloro-2-methoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63263315
[4-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 80677434
(4-chloro-2-methoxyphenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119493215
5-[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one
CID 73167665
1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide
CID 2473565

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chloro-2-methoxybenzoyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one?
The IUPAC name of 2-[1-(4-chloro-2-methoxybenzoyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one (CID 53165291) is 2-[1-(4-chloro-2-methoxybenzoyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one.
What is the SMILES notation for 2-[1-(4-chloro-2-methoxybenzoyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one?
The canonical SMILES for 2-[1-(4-chloro-2-methoxybenzoyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one is COc1cc(Cl)ccc1C(=O)N1CCC(c2cc3n(n2)CCCNC3=O)CC1.
What is the InChIKey of 2-[1-(4-chloro-2-methoxybenzoyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one?
The InChIKey is YXCIPYCRSUYRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c1-28-18-11-14(21)3-4-15(18)20(27)24-9-5-13(6-10-24)16-12-17-19(26)22-7-2-8-25(17)23-16/h3-4,11-13H,2,5-10H2,1H3,(H,22,26).
What are the key properties of 2-[1-(4-chloro-2-methoxybenzoyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one?
2-[1-(4-chloro-2-methoxybenzoyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one has a molecular weight of 402.88 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloro-2-methoxybenzoyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one is sourced from PubChem (CID 53165291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).