[1-[(2-phenylpyrazol-3-yl)methyl]piperidin-3-yl]-piperazin-1-ylmethanone;hydrochloride

C20H28ClN5O — CID 120836012

IUPAC[1-[(2-phenylpyrazol-3-yl)methyl]piperidin-3-yl]-piperazin-1-ylmethanone;hydrochloride
SMILESCl.O=C(C1CCCN(Cc2ccnn2-c2ccccc2)C1)N1CCNCC1
InChIInChI=1S/C20H27N5O.ClH/c26-20(24-13-10-21-11-14-24)17-5-4-12-23(15-17)16-19-8-9-22-25(19)18-6-2-1-3-7-18;/h1-3,6-9,17,21H,4-5,10-16H2;1H
InChIKeyYNAGBBNQLMILEQ-UHFFFAOYSA-N
MW389.93 g/mol
LogP1.94
Rot. Bonds4

About [1-[(2-phenylpyrazol-3-yl)methyl]piperidin-3-yl]-piperazin-1-ylmethanone;hydrochloride

[1-[(2-phenylpyrazol-3-yl)methyl]piperidin-3-yl]-piperazin-1-ylmethanone;hydrochloride (PubChem CID 120836012) has the molecular formula C20H28ClN5O and a molecular weight of 389.93 g/mol. Its IUPAC name is [1-[(2-phenylpyrazol-3-yl)methyl]piperidin-3-yl]-piperazin-1-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[1-[(2-phenylpyrazol-3-yl)methyl]piperidin-3-yl]-piperazin-1-ylmethanone;hydrochloride
PubChem CID120836012
Molecular FormulaC20H28ClN5O
Molecular Weight389.93 g/mol
Exact Mass389.20
IUPAC Name[1-[(2-phenylpyrazol-3-yl)methyl]piperidin-3-yl]-piperazin-1-ylmethanone;hydrochloride
SMILESCl.O=C(C1CCCN(Cc2ccnn2-c2ccccc2)C1)N1CCNCC1
InChIInChI=1S/C20H27N5O.ClH/c26-20(24-13-10-21-11-14-24)17-5-4-12-23(15-17)16-19-8-9-22-25(19)18-6-2-1-3-7-18;/h1-3,6-9,17,21H,4-5,10-16H2;1H
InChIKeyYNAGBBNQLMILEQ-UHFFFAOYSA-N
XLogP1.94
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[[2-(4-fluorophenyl)pyrazol-3-yl]methyl]piperidin-3-yl]-piperazin-1-ylmethanone
CID 120836185
(1-benzylpiperidin-3-yl)-piperazin-1-ylmethanone
CID 119915515
[1-[(1-phenylimidazol-2-yl)methyl]piperidin-3-yl]-piperazin-1-ylmethanone;hydrochloride
CID 120836030
[1-[(4-methyl-3-pyridinyl)methyl]piperidin-3-yl]-piperazin-1-ylmethanone;hydrochloride
CID 120836090
1-[1-[(2-phenylpyrazol-3-yl)methyl]pyrrolidin-3-yl]piperazine
CID 120967885
[(3R)-1-benzylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 756196
azepan-1-yl-[(3R)-1-benzylpiperidin-3-yl]methanone
CID 756185
1-(1-benzylpiperidine-3-carbonyl)-1,4-diazepan-5-one
CID 56821816
1,4-diazepan-1-yl-[1-[(3-fluorophenyl)methyl]piperidin-3-yl]methanone;dihydrochloride
CID 119418013
[1-[(1-tert-butyltriazol-4-yl)methyl]piperidin-3-yl]-piperazin-1-ylmethanone;hydrochloride
CID 120836097
(3R,4S)-4-hydroxy-1-[(2-phenylpyrazol-3-yl)methyl]piperidine-3-carboxylic acid
CID 164690116
[1-[(2-methylphenyl)methyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 43920515

Frequently Asked Questions

What is the IUPAC name of [1-[(2-phenylpyrazol-3-yl)methyl]piperidin-3-yl]-piperazin-1-ylmethanone;hydrochloride?
The IUPAC name of [1-[(2-phenylpyrazol-3-yl)methyl]piperidin-3-yl]-piperazin-1-ylmethanone;hydrochloride (CID 120836012) is [1-[(2-phenylpyrazol-3-yl)methyl]piperidin-3-yl]-piperazin-1-ylmethanone;hydrochloride.
What is the SMILES notation for [1-[(2-phenylpyrazol-3-yl)methyl]piperidin-3-yl]-piperazin-1-ylmethanone;hydrochloride?
The canonical SMILES for [1-[(2-phenylpyrazol-3-yl)methyl]piperidin-3-yl]-piperazin-1-ylmethanone;hydrochloride is Cl.O=C(C1CCCN(Cc2ccnn2-c2ccccc2)C1)N1CCNCC1.
What is the InChIKey of [1-[(2-phenylpyrazol-3-yl)methyl]piperidin-3-yl]-piperazin-1-ylmethanone;hydrochloride?
The InChIKey is YNAGBBNQLMILEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O.ClH/c26-20(24-13-10-21-11-14-24)17-5-4-12-23(15-17)16-19-8-9-22-25(19)18-6-2-1-3-7-18;/h1-3,6-9,17,21H,4-5,10-16H2;1H.
What are the key properties of [1-[(2-phenylpyrazol-3-yl)methyl]piperidin-3-yl]-piperazin-1-ylmethanone;hydrochloride?
[1-[(2-phenylpyrazol-3-yl)methyl]piperidin-3-yl]-piperazin-1-ylmethanone;hydrochloride has a molecular weight of 389.93 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-phenylpyrazol-3-yl)methyl]piperidin-3-yl]-piperazin-1-ylmethanone;hydrochloride is sourced from PubChem (CID 120836012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).