3-anilino-1-[1-(2-chlorobenzoyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide

C24H23ClN6O2 — CID 89473452

IUPAC3-anilino-1-[1-(2-chlorobenzoyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C24H23ClN6O2/c25-20-9-5-4-8-18(20)23(33)30-14-11-24(10-13-26,12-15-30)31-16-19(21(27)32)22(29-31)28-17-6-2-1-3-7-17/h1-9,16H,10-12,14-15H2,(H2,27,32)(H,28,29)
InChIKeyAVLDMTOEQZDPQR-UHFFFAOYSA-N
MW462.94 g/mol
LogP3.92
Rot. Bonds6

About 3-anilino-1-[1-(2-chlorobenzoyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide

3-anilino-1-[1-(2-chlorobenzoyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 89473452) has the molecular formula C24H23ClN6O2 and a molecular weight of 462.94 g/mol. Its IUPAC name is 3-anilino-1-[1-(2-chlorobenzoyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-anilino-1-[1-(2-chlorobenzoyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide
PubChem CID89473452
Molecular FormulaC24H23ClN6O2
Molecular Weight462.94 g/mol
Exact Mass462.16
IUPAC Name3-anilino-1-[1-(2-chlorobenzoyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C24H23ClN6O2/c25-20-9-5-4-8-18(20)23(33)30-14-11-24(10-13-26,12-15-30)31-16-19(21(27)32)22(29-31)28-17-6-2-1-3-7-17/h1-9,16H,10-12,14-15H2,(H2,27,32)(H,28,29)
InChIKeyAVLDMTOEQZDPQR-UHFFFAOYSA-N
XLogP3.92
TPSA117.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.94
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-1-[1-(2-chlorobenzoyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-anilino-1-[1-(2-chlorobenzoyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide (CID 89473452) is 3-anilino-1-[1-(2-chlorobenzoyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-anilino-1-[1-(2-chlorobenzoyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-anilino-1-[1-(2-chlorobenzoyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C(=O)c2ccccc2Cl)CC1.
What is the InChIKey of 3-anilino-1-[1-(2-chlorobenzoyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide?
The InChIKey is AVLDMTOEQZDPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O2/c25-20-9-5-4-8-18(20)23(33)30-14-11-24(10-13-26,12-15-30)31-16-19(21(27)32)22(29-31)28-17-6-2-1-3-7-17/h1-9,16H,10-12,14-15H2,(H2,27,32)(H,28,29).
What are the key properties of 3-anilino-1-[1-(2-chlorobenzoyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide?
3-anilino-1-[1-(2-chlorobenzoyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 462.94 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-1-[1-(2-chlorobenzoyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 89473452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).