1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide

C21H25F3N6O2 — CID 135384464

IUPAC1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide
SMILESNC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N3CCCC3)CC2)n1
InChIInChI=1S/C21H25F3N6O2/c22-21(23,24)16-4-3-15(18(13-16)28-6-1-2-7-28)14-27-9-11-29(12-10-27)20(32)30-8-5-17(26-30)19(25)31/h3-5,8,13H,1-2,6-7,9-12,14H2,(H2,25,31)
InChIKeyBFVBUTIKSZEFAE-UHFFFAOYSA-N
MW450.47 g/mol
LogP2.39
Rot. Bonds4

About 1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide

1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide (PubChem CID 135384464) has the molecular formula C21H25F3N6O2 and a molecular weight of 450.47 g/mol. Its IUPAC name is 1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide
PubChem CID135384464
Molecular FormulaC21H25F3N6O2
Molecular Weight450.47 g/mol
Exact Mass450.20
IUPAC Name1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide
SMILESNC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N3CCCC3)CC2)n1
InChIInChI=1S/C21H25F3N6O2/c22-21(23,24)16-4-3-15(18(13-16)28-6-1-2-7-28)14-27-9-11-29(12-10-27)20(32)30-8-5-17(26-30)19(25)31/h3-5,8,13H,1-2,6-7,9-12,14H2,(H2,25,31)
InChIKeyBFVBUTIKSZEFAE-UHFFFAOYSA-N
XLogP2.39
TPSA87.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-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-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide (CID 135384464) is 1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide is NC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N3CCCC3)CC2)n1.
What is the InChIKey of 1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide?
The InChIKey is BFVBUTIKSZEFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6O2/c22-21(23,24)16-4-3-15(18(13-16)28-6-1-2-7-28)14-27-9-11-29(12-10-27)20(32)30-8-5-17(26-30)19(25)31/h3-5,8,13H,1-2,6-7,9-12,14H2,(H2,25,31).
What are the key properties of 1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide?
1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide has a molecular weight of 450.47 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide is sourced from PubChem (CID 135384464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).