(3-chlorophenyl)-[(4E)-2,2-dimethyl-4-[[3-(6-methyl-2-pyridinyl)-1H-pyrazol-5-yl]methylidene]piperidin-1-yl]methanone

C24H25ClN4O — CID 137372308

IUPAC(3-chlorophenyl)-[(4E)-2,2-dimethyl-4-[[3-(6-methyl-2-pyridinyl)-1H-pyrazol-5-yl]methylidene]piperidin-1-yl]methanone
SMILESCc1cccc(-c2cc(/C=C3\CCN(C(=O)c4cccc(Cl)c4)C(C)(C)C3)[nH]n2)n1
InChIInChI=1S/C24H25ClN4O/c1-16-6-4-9-21(26-16)22-14-20(27-28-22)12-17-10-11-29(24(2,3)15-17)23(30)18-7-5-8-19(25)13-18/h4-9,12-14H,10-11,15H2,1-3H3,(H,27,28)/b17-12+
InChIKeyLSXZFUXRLYFTHI-SFQUDFHCSA-N
MW420.94 g/mol
LogP5.53
Rot. Bonds3

About (3-chlorophenyl)-[(4E)-2,2-dimethyl-4-[[3-(6-methyl-2-pyridinyl)-1H-pyrazol-5-yl]methylidene]piperidin-1-yl]methanone

(3-chlorophenyl)-[(4E)-2,2-dimethyl-4-[[3-(6-methyl-2-pyridinyl)-1H-pyrazol-5-yl]methylidene]piperidin-1-yl]methanone (PubChem CID 137372308) has the molecular formula C24H25ClN4O and a molecular weight of 420.94 g/mol. Its IUPAC name is (3-chlorophenyl)-[(4E)-2,2-dimethyl-4-[[3-(6-methyl-2-pyridinyl)-1H-pyrazol-5-yl]methylidene]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[(4E)-2,2-dimethyl-4-[[3-(6-methyl-2-pyridinyl)-1H-pyrazol-5-yl]methylidene]piperidin-1-yl]methanone
PubChem CID137372308
Molecular FormulaC24H25ClN4O
Molecular Weight420.94 g/mol
Exact Mass420.17
IUPAC Name(3-chlorophenyl)-[(4E)-2,2-dimethyl-4-[[3-(6-methyl-2-pyridinyl)-1H-pyrazol-5-yl]methylidene]piperidin-1-yl]methanone
SMILESCc1cccc(-c2cc(/C=C3\CCN(C(=O)c4cccc(Cl)c4)C(C)(C)C3)[nH]n2)n1
InChIInChI=1S/C24H25ClN4O/c1-16-6-4-9-21(26-16)22-14-20(27-28-22)12-17-10-11-29(24(2,3)15-17)23(30)18-7-5-8-19(25)13-18/h4-9,12-14H,10-11,15H2,1-3H3,(H,27,28)/b17-12+
InChIKeyLSXZFUXRLYFTHI-SFQUDFHCSA-N
XLogP5.53
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.94
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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[2-(aminomethyl)-2-methylpyrrolidin-1-yl]-(3-chlorophenyl)methanone
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CID 134115730
5-(3-chlorobenzoyl)-N,N-dimethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
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(3-chlorophenyl)-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 108750013
(3-chlorophenyl)-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[(4E)-2,2-dimethyl-4-[[3-(6-methyl-2-pyridinyl)-1H-pyrazol-5-yl]methylidene]piperidin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[(4E)-2,2-dimethyl-4-[[3-(6-methyl-2-pyridinyl)-1H-pyrazol-5-yl]methylidene]piperidin-1-yl]methanone (CID 137372308) is (3-chlorophenyl)-[(4E)-2,2-dimethyl-4-[[3-(6-methyl-2-pyridinyl)-1H-pyrazol-5-yl]methylidene]piperidin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[(4E)-2,2-dimethyl-4-[[3-(6-methyl-2-pyridinyl)-1H-pyrazol-5-yl]methylidene]piperidin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[(4E)-2,2-dimethyl-4-[[3-(6-methyl-2-pyridinyl)-1H-pyrazol-5-yl]methylidene]piperidin-1-yl]methanone is Cc1cccc(-c2cc(/C=C3\CCN(C(=O)c4cccc(Cl)c4)C(C)(C)C3)[nH]n2)n1.
What is the InChIKey of (3-chlorophenyl)-[(4E)-2,2-dimethyl-4-[[3-(6-methyl-2-pyridinyl)-1H-pyrazol-5-yl]methylidene]piperidin-1-yl]methanone?
The InChIKey is LSXZFUXRLYFTHI-SFQUDFHCSA-N. The full InChI is InChI=1S/C24H25ClN4O/c1-16-6-4-9-21(26-16)22-14-20(27-28-22)12-17-10-11-29(24(2,3)15-17)23(30)18-7-5-8-19(25)13-18/h4-9,12-14H,10-11,15H2,1-3H3,(H,27,28)/b17-12+.
What are the key properties of (3-chlorophenyl)-[(4E)-2,2-dimethyl-4-[[3-(6-methyl-2-pyridinyl)-1H-pyrazol-5-yl]methylidene]piperidin-1-yl]methanone?
(3-chlorophenyl)-[(4E)-2,2-dimethyl-4-[[3-(6-methyl-2-pyridinyl)-1H-pyrazol-5-yl]methylidene]piperidin-1-yl]methanone has a molecular weight of 420.94 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[(4E)-2,2-dimethyl-4-[[3-(6-methyl-2-pyridinyl)-1H-pyrazol-5-yl]methylidene]piperidin-1-yl]methanone is sourced from PubChem (CID 137372308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).