N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide

C25H29ClN4O2 — CID 55798341

IUPACN-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
SMILESCCC(C)NC(=O)c1cccc(CNC(=O)c2cnn(-c3cccc(Cl)c3)c2C(C)C)c1
InChIInChI=1S/C25H29ClN4O2/c1-5-17(4)29-24(31)19-9-6-8-18(12-19)14-27-25(32)22-15-28-30(23(22)16(2)3)21-11-7-10-20(26)13-21/h6-13,15-17H,5,14H2,1-4H3,(H,27,32)(H,29,31)
InChIKeyQAUUTKYQZKQHLX-UHFFFAOYSA-N
MW452.99 g/mol
LogP5.11
Rot. Bonds8

About N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide

N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide (PubChem CID 55798341) has the molecular formula C25H29ClN4O2 and a molecular weight of 452.99 g/mol. Its IUPAC name is N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
PubChem CID55798341
Molecular FormulaC25H29ClN4O2
Molecular Weight452.99 g/mol
Exact Mass452.20
IUPAC NameN-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
SMILESCCC(C)NC(=O)c1cccc(CNC(=O)c2cnn(-c3cccc(Cl)c3)c2C(C)C)c1
InChIInChI=1S/C25H29ClN4O2/c1-5-17(4)29-24(31)19-9-6-8-18(12-19)14-27-25(32)22-15-28-30(23(22)16(2)3)21-11-7-10-20(26)13-21/h6-13,15-17H,5,14H2,1-4H3,(H,27,32)(H,29,31)
InChIKeyQAUUTKYQZKQHLX-UHFFFAOYSA-N
XLogP5.11
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.99
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-acetamidophenyl)methyl]-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 39575068
1-(3-chlorophenyl)-5-propan-2-yl-N-(thiophen-3-ylmethyl)pyrazole-4-carboxamide
CID 55688332
N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,4-dichlorobenzamide
CID 55749266
1-(3-chlorophenyl)-N-[2-(methylamino)propyl]-5-propan-2-ylpyrazole-4-carboxamide
CID 120832789
N-butan-2-yl-1-(3-chlorophenyl)-5-ethylpyrazole-4-carboxamide
CID 46671572
1-(3-chlorophenyl)-5-propan-2-yl-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 39695596
methyl 2-[[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]acetate
CID 52570392
1-benzyl-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]pyrazole-4-carboxamide
CID 86996216
4-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-chlorobenzamide
CID 55868767
N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-5-fluoropyrimidine-2-carboxamide
CID 166272217
1-(3-chlorophenyl)-N-methoxy-5-propan-2-ylpyrazole-4-carboxamide
CID 30838865
1-(3-chlorophenyl)-5-propan-2-yl-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide
CID 119511365

Frequently Asked Questions

What is the IUPAC name of N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide (CID 55798341) is N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide is CCC(C)NC(=O)c1cccc(CNC(=O)c2cnn(-c3cccc(Cl)c3)c2C(C)C)c1.
What is the InChIKey of N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is QAUUTKYQZKQHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O2/c1-5-17(4)29-24(31)19-9-6-8-18(12-19)14-27-25(32)22-15-28-30(23(22)16(2)3)21-11-7-10-20(26)13-21/h6-13,15-17H,5,14H2,1-4H3,(H,27,32)(H,29,31).
What are the key properties of N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide?
N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 452.99 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 55798341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).