(4-cyclopentyl-1,4-diazepan-1-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;dihydrochloride

C19H33Cl2N5O — CID 120940660

IUPAC(4-cyclopentyl-1,4-diazepan-1-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;dihydrochloride
SMILESCl.Cl.O=C(N1CCCN(C2CCCC2)CC1)C1(n2cccn2)CCNCC1
InChIInChI=1S/C19H31N5O.2ClH/c25-18(19(7-10-20-11-8-19)24-14-3-9-21-24)23-13-4-12-22(15-16-23)17-5-1-2-6-17;;/h3,9,14,17,20H,1-2,4-8,10-13,15-16H2;2*1H
InChIKeyVBWKKDFUDOAFDZ-UHFFFAOYSA-N
MW418.41 g/mol
LogP2.28
Rot. Bonds3

About (4-cyclopentyl-1,4-diazepan-1-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;dihydrochloride

(4-cyclopentyl-1,4-diazepan-1-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;dihydrochloride (PubChem CID 120940660) has the molecular formula C19H33Cl2N5O and a molecular weight of 418.41 g/mol. Its IUPAC name is (4-cyclopentyl-1,4-diazepan-1-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name(4-cyclopentyl-1,4-diazepan-1-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;dihydrochloride
PubChem CID120940660
Molecular FormulaC19H33Cl2N5O
Molecular Weight418.41 g/mol
Exact Mass417.21
IUPAC Name(4-cyclopentyl-1,4-diazepan-1-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;dihydrochloride
SMILESCl.Cl.O=C(N1CCCN(C2CCCC2)CC1)C1(n2cccn2)CCNCC1
InChIInChI=1S/C19H31N5O.2ClH/c25-18(19(7-10-20-11-8-19)24-14-3-9-21-24)23-13-4-12-22(15-16-23)17-5-1-2-6-17;;/h3,9,14,17,20H,1-2,4-8,10-13,15-16H2;2*1H
InChIKeyVBWKKDFUDOAFDZ-UHFFFAOYSA-N
XLogP2.28
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-cyclopentyl-1,4-diazepan-1-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone
CID 120940661
[4-(4-methylcyclohexyl)piperazin-1-yl]-(4-pyrazol-1-ylpiperidin-4-yl)methanone;dihydrochloride
CID 120941863
[4-(cyclohexylmethyl)piperazin-1-yl]-(4-pyrazol-1-ylpiperidin-4-yl)methanone;dihydrochloride
CID 120938714
morpholin-4-yl-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride
CID 120917128
[3-(dimethylamino)piperidin-1-yl]-(4-pyrazol-1-ylpiperidin-4-yl)methanone;dihydrochloride
CID 120940910
(4-pyrazol-1-ylpiperidin-4-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone;hydrochloride
CID 120918557
(4-fluorophenyl)-[4-(4-pyrazol-1-ylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 120922404
4-(4-pyrazol-1-ylpiperidine-4-carbonyl)piperazine-1-sulfonamide;hydrochloride
CID 120920971
(4-pyrazol-1-ylpiperidin-4-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 120918558
phenyl-[4-(4-pyrazol-1-ylpiperidine-4-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 120918643
N,N-diethyl-4-(4-pyrazol-1-ylpiperidine-4-carbonyl)piperazine-1-carboxamide;hydrochloride
CID 120923593
N-methyl-1-(4-pyrazol-1-ylpiperidine-4-carbonyl)piperidine-3-carboxamide
CID 120932432

Frequently Asked Questions

What is the IUPAC name of (4-cyclopentyl-1,4-diazepan-1-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;dihydrochloride?
The IUPAC name of (4-cyclopentyl-1,4-diazepan-1-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;dihydrochloride (CID 120940660) is (4-cyclopentyl-1,4-diazepan-1-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;dihydrochloride.
What is the SMILES notation for (4-cyclopentyl-1,4-diazepan-1-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;dihydrochloride?
The canonical SMILES for (4-cyclopentyl-1,4-diazepan-1-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;dihydrochloride is Cl.Cl.O=C(N1CCCN(C2CCCC2)CC1)C1(n2cccn2)CCNCC1.
What is the InChIKey of (4-cyclopentyl-1,4-diazepan-1-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;dihydrochloride?
The InChIKey is VBWKKDFUDOAFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O.2ClH/c25-18(19(7-10-20-11-8-19)24-14-3-9-21-24)23-13-4-12-22(15-16-23)17-5-1-2-6-17;;/h3,9,14,17,20H,1-2,4-8,10-13,15-16H2;2*1H.
What are the key properties of (4-cyclopentyl-1,4-diazepan-1-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;dihydrochloride?
(4-cyclopentyl-1,4-diazepan-1-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;dihydrochloride has a molecular weight of 418.41 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopentyl-1,4-diazepan-1-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;dihydrochloride is sourced from PubChem (CID 120940660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).