[1-(2-chlorophenyl)-5-piperidin-4-ylpyrazol-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone;hydrochloride

C27H33Cl2N5O — CID 146053322

IUPAC[1-(2-chlorophenyl)-5-piperidin-4-ylpyrazol-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone;hydrochloride
SMILESCc1cccc(N2CCN(C(=O)c3cnn(-c4ccccc4Cl)c3C3CCNCC3)CC2)c1C.Cl
InChIInChI=1S/C27H32ClN5O.ClH/c1-19-6-5-9-24(20(19)2)31-14-16-32(17-15-31)27(34)22-18-30-33(25-8-4-3-7-23(25)28)26(22)21-10-12-29-13-11-21;/h3-9,18,21,29H,10-17H2,1-2H3;1H
InChIKeyPRIYWPGVKJKTLN-UHFFFAOYSA-N
MW514.50 g/mol
LogP4.99
Rot. Bonds4

About [1-(2-chlorophenyl)-5-piperidin-4-ylpyrazol-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone;hydrochloride

[1-(2-chlorophenyl)-5-piperidin-4-ylpyrazol-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone;hydrochloride (PubChem CID 146053322) has the molecular formula C27H33Cl2N5O and a molecular weight of 514.50 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-5-piperidin-4-ylpyrazol-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[1-(2-chlorophenyl)-5-piperidin-4-ylpyrazol-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone;hydrochloride
PubChem CID146053322
Molecular FormulaC27H33Cl2N5O
Molecular Weight514.50 g/mol
Exact Mass513.21
IUPAC Name[1-(2-chlorophenyl)-5-piperidin-4-ylpyrazol-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone;hydrochloride
SMILESCc1cccc(N2CCN(C(=O)c3cnn(-c4ccccc4Cl)c3C3CCNCC3)CC2)c1C.Cl
InChIInChI=1S/C27H32ClN5O.ClH/c1-19-6-5-9-24(20(19)2)31-14-16-32(17-15-31)27(34)22-18-30-33(25-8-4-3-7-23(25)28)26(22)21-10-12-29-13-11-21;/h3-9,18,21,29H,10-17H2,1-2H3;1H
InChIKeyPRIYWPGVKJKTLN-UHFFFAOYSA-N
XLogP4.99
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.50
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[1-(3-chloro-2-methylphenyl)-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281528
[5-cyclopropyl-1-(2-methylphenyl)pyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 36993627
[1-(4-methylphenyl)-5-piperidin-4-ylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone;hydrochloride
CID 146059766
[5-cyclopropyl-1-(2-methylphenyl)pyrazol-4-yl]-piperidin-1-ylmethanone
CID 36978780
[1-(4-methylphenyl)-5-piperidin-4-ylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 20953845
[1-(2,3-dimethylphenyl)-5-methylpyrazol-4-yl]-piperazin-1-ylmethanone
CID 82528578
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-chlorophenyl)-5-piperidin-4-ylpyrazol-4-yl]methanone
CID 20918581
[4-(2,4-dimethylphenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5-piperidin-4-ylpyrazol-4-yl]methanone
CID 20924227
[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]-piperazin-1-ylmethanone
CID 119402776
1-(2-chlorophenyl)-N-(4-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
CID 20924142
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methoxyphenyl)-5-piperidin-4-ylpyrazol-4-yl]methanone
CID 20924097
tert-butyl 4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281378

Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)-5-piperidin-4-ylpyrazol-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of [1-(2-chlorophenyl)-5-piperidin-4-ylpyrazol-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone;hydrochloride (CID 146053322) is [1-(2-chlorophenyl)-5-piperidin-4-ylpyrazol-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [1-(2-chlorophenyl)-5-piperidin-4-ylpyrazol-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for [1-(2-chlorophenyl)-5-piperidin-4-ylpyrazol-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone;hydrochloride is Cc1cccc(N2CCN(C(=O)c3cnn(-c4ccccc4Cl)c3C3CCNCC3)CC2)c1C.Cl.
What is the InChIKey of [1-(2-chlorophenyl)-5-piperidin-4-ylpyrazol-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone;hydrochloride?
The InChIKey is PRIYWPGVKJKTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O.ClH/c1-19-6-5-9-24(20(19)2)31-14-16-32(17-15-31)27(34)22-18-30-33(25-8-4-3-7-23(25)28)26(22)21-10-12-29-13-11-21;/h3-9,18,21,29H,10-17H2,1-2H3;1H.
What are the key properties of [1-(2-chlorophenyl)-5-piperidin-4-ylpyrazol-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone;hydrochloride?
[1-(2-chlorophenyl)-5-piperidin-4-ylpyrazol-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone;hydrochloride has a molecular weight of 514.50 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)-5-piperidin-4-ylpyrazol-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 146053322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).