1-[4-(cyanomethyl)-1-(3,4-dimethoxyphenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C25H27FN6O3 — CID 71537065

IUPAC1-[4-(cyanomethyl)-1-(3,4-dimethoxyphenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESCOc1ccc(N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)cc1OC
InChIInChI=1S/C25H27FN6O3/c1-34-21-8-7-19(15-22(21)35-2)31-13-10-25(9-12-27,11-14-31)32-16-20(23(28)33)24(30-32)29-18-5-3-17(26)4-6-18/h3-8,15-16H,9-11,13-14H2,1-2H3,(H2,28,33)(H,29,30)
InChIKeyQLRFSWYMSXNDBP-UHFFFAOYSA-N
MW478.53 g/mol
LogP3.79
Rot. Bonds8

About 1-[4-(cyanomethyl)-1-(3,4-dimethoxyphenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[4-(cyanomethyl)-1-(3,4-dimethoxyphenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 71537065) has the molecular formula C25H27FN6O3 and a molecular weight of 478.53 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-(3,4-dimethoxyphenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-(3,4-dimethoxyphenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID71537065
Molecular FormulaC25H27FN6O3
Molecular Weight478.53 g/mol
Exact Mass478.21
IUPAC Name1-[4-(cyanomethyl)-1-(3,4-dimethoxyphenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESCOc1ccc(N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)cc1OC
InChIInChI=1S/C25H27FN6O3/c1-34-21-8-7-19(15-22(21)35-2)31-13-10-25(9-12-27,11-14-31)32-16-20(23(28)33)24(30-32)29-18-5-3-17(26)4-6-18/h3-8,15-16H,9-11,13-14H2,1-2H3,(H2,28,33)(H,29,30)
InChIKeyQLRFSWYMSXNDBP-UHFFFAOYSA-N
XLogP3.79
TPSA118.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 1-[4-(cyanomethyl)-1-(3,4-dimethoxyphenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-(3,4-dimethoxyphenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-(3,4-dimethoxyphenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 71537065) is 1-[4-(cyanomethyl)-1-(3,4-dimethoxyphenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-(3,4-dimethoxyphenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-(3,4-dimethoxyphenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is COc1ccc(N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)cc1OC.
What is the InChIKey of 1-[4-(cyanomethyl)-1-(3,4-dimethoxyphenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is QLRFSWYMSXNDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3/c1-34-21-8-7-19(15-22(21)35-2)31-13-10-25(9-12-27,11-14-31)32-16-20(23(28)33)24(30-32)29-18-5-3-17(26)4-6-18/h3-8,15-16H,9-11,13-14H2,1-2H3,(H2,28,33)(H,29,30).
What are the key properties of 1-[4-(cyanomethyl)-1-(3,4-dimethoxyphenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-(3,4-dimethoxyphenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 478.53 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-1-(3,4-dimethoxyphenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 71537065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).