3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]benzamide

C24H27ClN6O2 — CID 118144380

IUPAC3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]benzamide
SMILESCN1CCC(CNC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)CC1
InChIInChI=1S/C24H27ClN6O2/c1-30-11-9-17(10-12-30)14-26-23(32)18-5-4-6-20(13-18)31-16-19(15-27-31)28-24(33)29-22-8-3-2-7-21(22)25/h2-8,13,15-17H,9-12,14H2,1H3,(H,26,32)(H2,28,29,33)
InChIKeyQPRPISWDHJGCPZ-UHFFFAOYSA-N
MW466.97 g/mol
LogP4.24
Rot. Bonds6

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

3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]benzamide (PubChem CID 118144380) 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-[(1-methylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]benzamide
PubChem CID118144380
Molecular FormulaC24H27ClN6O2
Molecular Weight466.97 g/mol
Exact Mass466.19
IUPAC Name3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]benzamide
SMILESCN1CCC(CNC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)CC1
InChIInChI=1S/C24H27ClN6O2/c1-30-11-9-17(10-12-30)14-26-23(32)18-5-4-6-20(13-18)31-16-19(15-27-31)28-24(33)29-22-8-3-2-7-21(22)25/h2-8,13,15-17H,9-12,14H2,1H3,(H,26,32)(H2,28,29,33)
InChIKeyQPRPISWDHJGCPZ-UHFFFAOYSA-N
XLogP4.24
TPSA91.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-{[(2-Chlorophenyl)carbamoyl]amino}-1h-Pyrazol-1-Yl)-N-(2-Methylpyridin-4-Yl)benzamide
CID 87057579
4-Chloro-n-cyclopropyl-3-((1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1h-pyrazolo[3,4-b]pyridin-4-yl)amino)benzamide
CID 25270849
4-chloro-N-cyclopropyl-3-(1-(2,6-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-ylamino)benzamide
CID 25270850
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
4-chloro-N-cyclopropyl-3-(7-ethyl-1-(4-fluorophenyl)-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-ylamino)benzamide
CID 45268375
4-chloro-N-cyclopropyl-3-(1-(2,4-difluorophenyl)-7-ethyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-ylamino)benzamide
CID 45271770
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]benzamide (CID 118144380) is 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]benzamide is CN1CCC(CNC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)CC1.
What is the InChIKey of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]benzamide?
The InChIKey is QPRPISWDHJGCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O2/c1-30-11-9-17(10-12-30)14-26-23(32)18-5-4-6-20(13-18)31-16-19(15-27-31)28-24(33)29-22-8-3-2-7-21(22)25/h2-8,13,15-17H,9-12,14H2,1H3,(H,26,32)(H2,28,29,33).
What are the key properties of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]benzamide?
3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]benzamide has a molecular weight of 466.97 g/mol, XLogP of 4.24, 6 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-[(1-methylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 118144380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).