1-(2-chloro-4-fluorophenyl)-4-cyano-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide

C23H21ClFN5O2 — CID 25266087

IUPAC1-(2-chloro-4-fluorophenyl)-4-cyano-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide
SMILESCOc1ccc(-c2c(C#N)c(C(=O)NN3CCCCC3)nn2-c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C23H21ClFN5O2/c1-32-17-8-5-15(6-9-17)22-18(14-26)21(23(31)28-29-11-3-2-4-12-29)27-30(22)20-10-7-16(25)13-19(20)24/h5-10,13H,2-4,11-12H2,1H3,(H,28,31)
InChIKeyBGVIIZRRMUKRPG-UHFFFAOYSA-N
MW453.91 g/mol
LogP4.34
Rot. Bonds5

About 1-(2-chloro-4-fluorophenyl)-4-cyano-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide

1-(2-chloro-4-fluorophenyl)-4-cyano-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide (PubChem CID 25266087) has the molecular formula C23H21ClFN5O2 and a molecular weight of 453.91 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-4-cyano-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-4-cyano-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide
PubChem CID25266087
Molecular FormulaC23H21ClFN5O2
Molecular Weight453.91 g/mol
Exact Mass453.14
IUPAC Name1-(2-chloro-4-fluorophenyl)-4-cyano-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide
SMILESCOc1ccc(-c2c(C#N)c(C(=O)NN3CCCCC3)nn2-c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C23H21ClFN5O2/c1-32-17-8-5-15(6-9-17)22-18(14-26)21(23(31)28-29-11-3-2-4-12-29)27-30(22)20-10-7-16(25)13-19(20)24/h5-10,13H,2-4,11-12H2,1H3,(H,28,31)
InChIKeyBGVIIZRRMUKRPG-UHFFFAOYSA-N
XLogP4.34
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.91
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-4-cyano-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-4-cyano-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide (CID 25266087) is 1-(2-chloro-4-fluorophenyl)-4-cyano-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-4-cyano-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-4-cyano-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide is COc1ccc(-c2c(C#N)c(C(=O)NN3CCCCC3)nn2-c2ccc(F)cc2Cl)cc1.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-4-cyano-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide?
The InChIKey is BGVIIZRRMUKRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5O2/c1-32-17-8-5-15(6-9-17)22-18(14-26)21(23(31)28-29-11-3-2-4-12-29)27-30(22)20-10-7-16(25)13-19(20)24/h5-10,13H,2-4,11-12H2,1H3,(H,28,31).
What are the key properties of 1-(2-chloro-4-fluorophenyl)-4-cyano-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide?
1-(2-chloro-4-fluorophenyl)-4-cyano-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide has a molecular weight of 453.91 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-4-cyano-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide is sourced from PubChem (CID 25266087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).