(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone

C21H28ClN5O — CID 86958432

IUPAC(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(=O)N1CCN(C2CCCN(C)C2)CC1
InChIInChI=1S/C21H28ClN5O/c1-16-19(20(22)27(23-16)17-7-4-3-5-8-17)21(28)26-13-11-25(12-14-26)18-9-6-10-24(2)15-18/h3-5,7-8,18H,6,9-15H2,1-2H3
InChIKeyPDOQRZQAUVCHHL-UHFFFAOYSA-N
MW401.94 g/mol
LogP2.69
Rot. Bonds3

About (5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone

(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone (PubChem CID 86958432) has the molecular formula C21H28ClN5O and a molecular weight of 401.94 g/mol. Its IUPAC name is (5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone
PubChem CID86958432
Molecular FormulaC21H28ClN5O
Molecular Weight401.94 g/mol
Exact Mass401.20
IUPAC Name(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(=O)N1CCN(C2CCCN(C)C2)CC1
InChIInChI=1S/C21H28ClN5O/c1-16-19(20(22)27(23-16)17-7-4-3-5-8-17)21(28)26-13-11-25(12-14-26)18-9-6-10-24(2)15-18/h3-5,7-8,18H,6,9-15H2,1-2H3
InChIKeyPDOQRZQAUVCHHL-UHFFFAOYSA-N
XLogP2.69
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]ethane-1,2-dione
CID 86958295
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769460
N-[1-(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-N-methylacetamide
CID 60591215
ethyl 1-(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)piperidine-4-carboxylate
CID 4808931
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanone
CID 60593358
[1-(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 25473179
[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 27257536
1-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]phenyl]-3-phenylurea
CID 86958381
(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-(4-methylpiperazin-1-yl)methanone
CID 20892633
azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone
CID 9036569
N-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]phenyl]benzamide
CID 86958179
1-(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide
CID 55813120

Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone?
The IUPAC name of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone (CID 86958432) is (5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone?
The canonical SMILES for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone is Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N1CCN(C2CCCN(C)C2)CC1.
What is the InChIKey of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone?
The InChIKey is PDOQRZQAUVCHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O/c1-16-19(20(22)27(23-16)17-7-4-3-5-8-17)21(28)26-13-11-25(12-14-26)18-9-6-10-24(2)15-18/h3-5,7-8,18H,6,9-15H2,1-2H3.
What are the key properties of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone?
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone has a molecular weight of 401.94 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 86958432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).