2-chloro-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]benzamide

C25H29ClN4O2 — CID 55363738

IUPAC2-chloro-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)C(NC(=O)c1ccccc1Cl)C(C)C
InChIInChI=1S/C25H29ClN4O2/c1-16(2)23(27-24(31)20-13-9-10-14-22(20)26)25(32)29(5)15-21-17(3)28-30(18(21)4)19-11-7-6-8-12-19/h6-14,16,23H,15H2,1-5H3,(H,27,31)
InChIKeyORPQJTALSIUBHZ-UHFFFAOYSA-N
MW452.99 g/mol
LogP4.56
Rot. Bonds7

About 2-chloro-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]benzamide

2-chloro-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 55363738) has the molecular formula C25H29ClN4O2 and a molecular weight of 452.99 g/mol. Its IUPAC name is 2-chloro-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID55363738
Molecular FormulaC25H29ClN4O2
Molecular Weight452.99 g/mol
Exact Mass452.20
IUPAC Name2-chloro-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)C(NC(=O)c1ccccc1Cl)C(C)C
InChIInChI=1S/C25H29ClN4O2/c1-16(2)23(27-24(31)20-13-9-10-14-22(20)26)25(32)29(5)15-21-17(3)28-30(18(21)4)19-11-7-6-8-12-19/h6-14,16,23H,15H2,1-5H3,(H,27,31)
InChIKeyORPQJTALSIUBHZ-UHFFFAOYSA-N
XLogP4.56
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chlorophenoxy)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylpropanamide
CID 55582760
2-chloro-N-[(2S)-1-[(2-chlorophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 31146281
4-tert-butyl-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]benzamide
CID 55371596
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-(5-methylhexan-2-yl)urea
CID 78833744
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-propan-2-ylsulfanylbenzamide
CID 55371620
N-[1-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 55330671
(2R)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid
CID 97065604
2-(3,4-dichlorophenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide
CID 39763365
N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 55363872
N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]-2-phenylacetamide
CID 9140605
3-acetamido-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3-phenylpropanamide
CID 55363766
3-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea
CID 27533724

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 55363738) is 2-chloro-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]benzamide is Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)C(NC(=O)c1ccccc1Cl)C(C)C.
What is the InChIKey of 2-chloro-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is ORPQJTALSIUBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O2/c1-16(2)23(27-24(31)20-13-9-10-14-22(20)26)25(32)29(5)15-21-17(3)28-30(18(21)4)19-11-7-6-8-12-19/h6-14,16,23H,15H2,1-5H3,(H,27,31).
What are the key properties of 2-chloro-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
2-chloro-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 452.99 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55363738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).