N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-[3-(carbamoylamino)phenyl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide

C24H26Cl2N6O3 — CID 25261659

IUPACN-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-[3-(carbamoylamino)phenyl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NC(C(N)=O)C(C)(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1cccc(NC(N)=O)c1
InChIInChI=1S/C24H26Cl2N6O3/c1-12-18(22(34)30-20(21(27)33)24(2,3)4)31-32(17-9-8-14(25)11-16(17)26)19(12)13-6-5-7-15(10-13)29-23(28)35/h5-11,20H,1-4H3,(H2,27,33)(H,30,34)(H3,28,29,35)
InChIKeyVZMCWIAFRUCGKQ-UHFFFAOYSA-N
MW517.42 g/mol
LogP4.27
Rot. Bonds6

About N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-[3-(carbamoylamino)phenyl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide

N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-[3-(carbamoylamino)phenyl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide (PubChem CID 25261659) has the molecular formula C24H26Cl2N6O3 and a molecular weight of 517.42 g/mol. Its IUPAC name is N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-[3-(carbamoylamino)phenyl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-[3-(carbamoylamino)phenyl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
PubChem CID25261659
Molecular FormulaC24H26Cl2N6O3
Molecular Weight517.42 g/mol
Exact Mass516.14
IUPAC NameN-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-[3-(carbamoylamino)phenyl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NC(C(N)=O)C(C)(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1cccc(NC(N)=O)c1
InChIInChI=1S/C24H26Cl2N6O3/c1-12-18(22(34)30-20(21(27)33)24(2,3)4)31-32(17-9-8-14(25)11-16(17)26)19(12)13-6-5-7-15(10-13)29-23(28)35/h5-11,20H,1-4H3,(H2,27,33)(H,30,34)(H3,28,29,35)
InChIKeyVZMCWIAFRUCGKQ-UHFFFAOYSA-N
XLogP4.27
TPSA145.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.42
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]benzoic acid
CID 164599675
N-(2-amino-2-oxo-1-phenylethyl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 25262560
N-(1-amino-4-methyl-1-oxopentan-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 25261165
1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazole-3-carbohydrazide
CID 59703686
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbohydrazide;ethane
CID 143858232
1-(2,4-dichlorophenyl)-N-[3,3-dimethyl-1-oxo-1-(3-oxopentan-2-ylamino)butan-2-yl]-5-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide
CID 25260694
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 66844170
N-(aminomethyl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 69235606
methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoate
CID 141268042
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[3-(2-hydroxyethylcarbamoyl)phenyl]-4-methylpyrazole-3-carboxamide
CID 177252995
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-4-methylpyrazole-3-carboxamide
CID 146001161
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(4-fluorophenyl)-4-methylpyrazole-3-carboxamide
CID 23652126

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-[3-(carbamoylamino)phenyl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?
The IUPAC name of N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-[3-(carbamoylamino)phenyl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide (CID 25261659) is N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-[3-(carbamoylamino)phenyl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-[3-(carbamoylamino)phenyl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-[3-(carbamoylamino)phenyl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide is Cc1c(C(=O)NC(C(N)=O)C(C)(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1cccc(NC(N)=O)c1.
What is the InChIKey of N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-[3-(carbamoylamino)phenyl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?
The InChIKey is VZMCWIAFRUCGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N6O3/c1-12-18(22(34)30-20(21(27)33)24(2,3)4)31-32(17-9-8-14(25)11-16(17)26)19(12)13-6-5-7-15(10-13)29-23(28)35/h5-11,20H,1-4H3,(H2,27,33)(H,30,34)(H3,28,29,35).
What are the key properties of N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-[3-(carbamoylamino)phenyl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?
N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-[3-(carbamoylamino)phenyl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide has a molecular weight of 517.42 g/mol, XLogP of 4.27, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-[3-(carbamoylamino)phenyl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 25261659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).