1-(4-chlorophenyl)-5-N-(4-piperidin-1-ylphenyl)-3-N-(pyridin-3-ylmethyl)pyrazole-3,5-dicarboxamide

C28H27ClN6O2 — CID 11016730

IUPAC1-(4-chlorophenyl)-5-N-(4-piperidin-1-ylphenyl)-3-N-(pyridin-3-ylmethyl)pyrazole-3,5-dicarboxamide
SMILESO=C(NCc1cccnc1)c1cc(C(=O)Nc2ccc(N3CCCCC3)cc2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C28H27ClN6O2/c29-21-6-10-24(11-7-21)35-26(17-25(33-35)27(36)31-19-20-5-4-14-30-18-20)28(37)32-22-8-12-23(13-9-22)34-15-2-1-3-16-34/h4-14,17-18H,1-3,15-16,19H2,(H,31,36)(H,32,37)
InChIKeyVECBIGCIDRVLHC-UHFFFAOYSA-N
MW515.02 g/mol
LogP5.09
Rot. Bonds7

About 1-(4-chlorophenyl)-5-N-(4-piperidin-1-ylphenyl)-3-N-(pyridin-3-ylmethyl)pyrazole-3,5-dicarboxamide

1-(4-chlorophenyl)-5-N-(4-piperidin-1-ylphenyl)-3-N-(pyridin-3-ylmethyl)pyrazole-3,5-dicarboxamide (PubChem CID 11016730) has the molecular formula C28H27ClN6O2 and a molecular weight of 515.02 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-N-(4-piperidin-1-ylphenyl)-3-N-(pyridin-3-ylmethyl)pyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-N-(4-piperidin-1-ylphenyl)-3-N-(pyridin-3-ylmethyl)pyrazole-3,5-dicarboxamide
PubChem CID11016730
Molecular FormulaC28H27ClN6O2
Molecular Weight515.02 g/mol
Exact Mass514.19
IUPAC Name1-(4-chlorophenyl)-5-N-(4-piperidin-1-ylphenyl)-3-N-(pyridin-3-ylmethyl)pyrazole-3,5-dicarboxamide
SMILESO=C(NCc1cccnc1)c1cc(C(=O)Nc2ccc(N3CCCCC3)cc2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C28H27ClN6O2/c29-21-6-10-24(11-7-21)35-26(17-25(33-35)27(36)31-19-20-5-4-14-30-18-20)28(37)32-22-8-12-23(13-9-22)34-15-2-1-3-16-34/h4-14,17-18H,1-3,15-16,19H2,(H,31,36)(H,32,37)
InChIKeyVECBIGCIDRVLHC-UHFFFAOYSA-N
XLogP5.09
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.02
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-N-(4-piperidin-1-ylphenyl)-3-N-(pyridin-3-ylmethyl)pyrazole-3,5-dicarboxamide?
The IUPAC name of 1-(4-chlorophenyl)-5-N-(4-piperidin-1-ylphenyl)-3-N-(pyridin-3-ylmethyl)pyrazole-3,5-dicarboxamide (CID 11016730) is 1-(4-chlorophenyl)-5-N-(4-piperidin-1-ylphenyl)-3-N-(pyridin-3-ylmethyl)pyrazole-3,5-dicarboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-5-N-(4-piperidin-1-ylphenyl)-3-N-(pyridin-3-ylmethyl)pyrazole-3,5-dicarboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-5-N-(4-piperidin-1-ylphenyl)-3-N-(pyridin-3-ylmethyl)pyrazole-3,5-dicarboxamide is O=C(NCc1cccnc1)c1cc(C(=O)Nc2ccc(N3CCCCC3)cc2)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-5-N-(4-piperidin-1-ylphenyl)-3-N-(pyridin-3-ylmethyl)pyrazole-3,5-dicarboxamide?
The InChIKey is VECBIGCIDRVLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O2/c29-21-6-10-24(11-7-21)35-26(17-25(33-35)27(36)31-19-20-5-4-14-30-18-20)28(37)32-22-8-12-23(13-9-22)34-15-2-1-3-16-34/h4-14,17-18H,1-3,15-16,19H2,(H,31,36)(H,32,37).
What are the key properties of 1-(4-chlorophenyl)-5-N-(4-piperidin-1-ylphenyl)-3-N-(pyridin-3-ylmethyl)pyrazole-3,5-dicarboxamide?
1-(4-chlorophenyl)-5-N-(4-piperidin-1-ylphenyl)-3-N-(pyridin-3-ylmethyl)pyrazole-3,5-dicarboxamide has a molecular weight of 515.02 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-N-(4-piperidin-1-ylphenyl)-3-N-(pyridin-3-ylmethyl)pyrazole-3,5-dicarboxamide is sourced from PubChem (CID 11016730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).