1-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylcyclohexyl)piperidine-4-carboxamide

C27H34ClN5O — CID 20861647

IUPAC1-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylcyclohexyl)piperidine-4-carboxamide
SMILESCc1cc(N2CCC(C(=O)NC3CCC(C)CC3)CC2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C27H34ClN5O/c1-17-4-10-23(11-5-17)30-27(34)21-12-14-32(15-13-21)24-16-18(2)29-26-25(19(3)31-33(24)26)20-6-8-22(28)9-7-20/h6-9,16-17,21,23H,4-5,10-15H2,1-3H3,(H,30,34)
InChIKeyIUBDQPVMFHQIDG-UHFFFAOYSA-N
MW480.06 g/mol
LogP5.58
Rot. Bonds4

About 1-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylcyclohexyl)piperidine-4-carboxamide

1-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylcyclohexyl)piperidine-4-carboxamide (PubChem CID 20861647) has the molecular formula C27H34ClN5O and a molecular weight of 480.06 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylcyclohexyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylcyclohexyl)piperidine-4-carboxamide
PubChem CID20861647
Molecular FormulaC27H34ClN5O
Molecular Weight480.06 g/mol
Exact Mass479.25
IUPAC Name1-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylcyclohexyl)piperidine-4-carboxamide
SMILESCc1cc(N2CCC(C(=O)NC3CCC(C)CC3)CC2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C27H34ClN5O/c1-17-4-10-23(11-5-17)30-27(34)21-12-14-32(15-13-21)24-16-18(2)29-26-25(19(3)31-33(24)26)20-6-8-22(28)9-7-20/h6-9,16-17,21,23H,4-5,10-15H2,1-3H3,(H,30,34)
InChIKeyIUBDQPVMFHQIDG-UHFFFAOYSA-N
XLogP5.58
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.06
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylcyclohexyl)piperidine-4-carboxamide?
The IUPAC name of 1-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylcyclohexyl)piperidine-4-carboxamide (CID 20861647) is 1-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylcyclohexyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylcyclohexyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylcyclohexyl)piperidine-4-carboxamide is Cc1cc(N2CCC(C(=O)NC3CCC(C)CC3)CC2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1.
What is the InChIKey of 1-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylcyclohexyl)piperidine-4-carboxamide?
The InChIKey is IUBDQPVMFHQIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O/c1-17-4-10-23(11-5-17)30-27(34)21-12-14-32(15-13-21)24-16-18(2)29-26-25(19(3)31-33(24)26)20-6-8-22(28)9-7-20/h6-9,16-17,21,23H,4-5,10-15H2,1-3H3,(H,30,34).
What are the key properties of 1-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylcyclohexyl)piperidine-4-carboxamide?
1-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylcyclohexyl)piperidine-4-carboxamide has a molecular weight of 480.06 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylcyclohexyl)piperidine-4-carboxamide is sourced from PubChem (CID 20861647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).