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

C24H27ClN6O2 — CID 118146813

IUPAC3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
SMILESO=C(Nc1cnn(-c2cccc(C(=O)NCCCN3CCCC3)c2)c1)Nc1ccccc1Cl
InChIInChI=1S/C24H27ClN6O2/c25-21-9-1-2-10-22(21)29-24(33)28-19-16-27-31(17-19)20-8-5-7-18(15-20)23(32)26-11-6-14-30-12-3-4-13-30/h1-2,5,7-10,15-17H,3-4,6,11-14H2,(H,26,32)(H2,28,29,33)
InChIKeyAEIFWDBNYVIAIQ-UHFFFAOYSA-N
MW466.97 g/mol
LogP4.39
Rot. Bonds8

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

3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide (PubChem CID 118146813) has the molecular formula C24H27ClN6O2 and a molecular weight of 466.97 g/mol. Its IUPAC name is 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
PubChem CID118146813
Molecular FormulaC24H27ClN6O2
Molecular Weight466.97 g/mol
Exact Mass466.19
IUPAC Name3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
SMILESO=C(Nc1cnn(-c2cccc(C(=O)NCCCN3CCCC3)c2)c1)Nc1ccccc1Cl
InChIInChI=1S/C24H27ClN6O2/c25-21-9-1-2-10-22(21)29-24(33)28-19-16-27-31(17-19)20-8-5-7-18(15-20)23(32)26-11-6-14-30-12-3-4-13-30/h1-2,5,7-10,15-17H,3-4,6,11-14H2,(H,26,32)(H2,28,29,33)
InChIKeyAEIFWDBNYVIAIQ-UHFFFAOYSA-N
XLogP4.39
TPSA91.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-{[(2-Chlorophenyl)carbamoyl]amino}-1h-Pyrazol-1-Yl)-N-(2-Methylpyridin-4-Yl)benzamide
CID 87057579
3-[4-[[[(2-Chlorophenyl)amino]carbonyl]amino]-1H-pyrazol-1-yl]-N-[1-(3-pyrrolidinyl)-1H-pyrazol-4-yl]benzamide
CID 101891709
Aminopyrazole inhibitor, 4326
CID 70702010
Aminopyrazole inhibitor, 4276
CID 70702014
3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(piperidin-4-ylmethyl)benzamide
CID 86763302
3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(6-methyl-3-pyridinyl)benzamide
CID 118143962
3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-2-fluoro-N-(6-methyl-3-pyridinyl)benzamide
CID 118144051
3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-methylpyrazol-4-yl)benzamide
CID 118144281
3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(2-methylpyrimidin-5-yl)benzamide
CID 118144359
3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-propan-2-ylpyrazol-4-yl)benzamide
CID 118144367
3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 118144380
3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(2-methyl-3-pyridinyl)benzamide
CID 118146727

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The IUPAC name of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide (CID 118146813) is 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide.
What is the SMILES notation for 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The canonical SMILES for 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide is O=C(Nc1cnn(-c2cccc(C(=O)NCCCN3CCCC3)c2)c1)Nc1ccccc1Cl.
What is the InChIKey of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The InChIKey is AEIFWDBNYVIAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O2/c25-21-9-1-2-10-22(21)29-24(33)28-19-16-27-31(17-19)20-8-5-7-18(15-20)23(32)26-11-6-14-30-12-3-4-13-30/h1-2,5,7-10,15-17H,3-4,6,11-14H2,(H,26,32)(H2,28,29,33).
What are the key properties of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide has a molecular weight of 466.97 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 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-(3-pyrrolidin-1-ylpropyl)benzamide is sourced from PubChem (CID 118146813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).