3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-pyrrolidin-3-ylbenzamide

C21H21ClN6O2 — CID 118720659

IUPAC3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-pyrrolidin-3-ylbenzamide
SMILESO=C(Nc1cnn(-c2cccc(C(=O)NC3CCNC3)c2)c1)Nc1ccccc1Cl
InChIInChI=1S/C21H21ClN6O2/c22-18-6-1-2-7-19(18)27-21(30)26-16-12-24-28(13-16)17-5-3-4-14(10-17)20(29)25-15-8-9-23-11-15/h1-7,10,12-13,15,23H,8-9,11H2,(H,25,29)(H2,26,27,30)
InChIKeyQEDOJEYFKHMOIX-UHFFFAOYSA-N
MW424.89 g/mol
LogP3.26
Rot. Bonds5

About 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-pyrrolidin-3-ylbenzamide

3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-pyrrolidin-3-ylbenzamide (PubChem CID 118720659) has the molecular formula C21H21ClN6O2 and a molecular weight of 424.89 g/mol. Its IUPAC name is 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-pyrrolidin-3-ylbenzamide.

Molecular Properties

Compound Name3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-pyrrolidin-3-ylbenzamide
PubChem CID118720659
Molecular FormulaC21H21ClN6O2
Molecular Weight424.89 g/mol
Exact Mass424.14
IUPAC Name3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-pyrrolidin-3-ylbenzamide
SMILESO=C(Nc1cnn(-c2cccc(C(=O)NC3CCNC3)c2)c1)Nc1ccccc1Cl
InChIInChI=1S/C21H21ClN6O2/c22-18-6-1-2-7-19(18)27-21(30)26-16-12-24-28(13-16)17-5-3-4-14(10-17)20(29)25-15-8-9-23-11-15/h1-7,10,12-13,15,23H,8-9,11H2,(H,25,29)(H2,26,27,30)
InChIKeyQEDOJEYFKHMOIX-UHFFFAOYSA-N
XLogP3.26
TPSA100.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-pyrrolidin-3-ylbenzamide 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 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-pyrrolidin-3-ylbenzamide?
The IUPAC name of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-pyrrolidin-3-ylbenzamide (CID 118720659) is 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-pyrrolidin-3-ylbenzamide.
What is the SMILES notation for 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-pyrrolidin-3-ylbenzamide?
The canonical SMILES for 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-pyrrolidin-3-ylbenzamide is O=C(Nc1cnn(-c2cccc(C(=O)NC3CCNC3)c2)c1)Nc1ccccc1Cl.
What is the InChIKey of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-pyrrolidin-3-ylbenzamide?
The InChIKey is QEDOJEYFKHMOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O2/c22-18-6-1-2-7-19(18)27-21(30)26-16-12-24-28(13-16)17-5-3-4-14(10-17)20(29)25-15-8-9-23-11-15/h1-7,10,12-13,15,23H,8-9,11H2,(H,25,29)(H2,26,27,30).
What are the key properties of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-pyrrolidin-3-ylbenzamide?
3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-pyrrolidin-3-ylbenzamide has a molecular weight of 424.89 g/mol, XLogP of 3.26, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-pyrrolidin-3-ylbenzamide is sourced from PubChem (CID 118720659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).