1-methyl-4-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide

C17H18F3N9O4 — CID 19524452

IUPAC1-methyl-4-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
SMILESCc1c([N+](=O)[O-])c(C(F)(F)F)nn1CC(=O)Nc1cnn(C)c1C(=O)NCc1cnn(C)c1
InChIInChI=1S/C17H18F3N9O4/c1-9-13(29(32)33)15(17(18,19)20)25-28(9)8-12(30)24-11-6-23-27(3)14(11)16(31)21-4-10-5-22-26(2)7-10/h5-7H,4,8H2,1-3H3,(H,21,31)(H,24,30)
InChIKeyIVLFGLYTUITLQS-UHFFFAOYSA-N
MW469.38 g/mol
LogP1.15
Rot. Bonds7

About 1-methyl-4-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide

1-methyl-4-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide (PubChem CID 19524452) has the molecular formula C17H18F3N9O4 and a molecular weight of 469.38 g/mol. Its IUPAC name is 1-methyl-4-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-4-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
PubChem CID19524452
Molecular FormulaC17H18F3N9O4
Molecular Weight469.38 g/mol
Exact Mass469.14
IUPAC Name1-methyl-4-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
SMILESCc1c([N+](=O)[O-])c(C(F)(F)F)nn1CC(=O)Nc1cnn(C)c1C(=O)NCc1cnn(C)c1
InChIInChI=1S/C17H18F3N9O4/c1-9-13(29(32)33)15(17(18,19)20)25-28(9)8-12(30)24-11-6-23-27(3)14(11)16(31)21-4-10-5-22-26(2)7-10/h5-7H,4,8H2,1-3H3,(H,21,31)(H,24,30)
InChIKeyIVLFGLYTUITLQS-UHFFFAOYSA-N
XLogP1.15
TPSA154.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
CID 19516421
1-methyl-4-[(4-methyl-3-nitrobenzoyl)amino]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
CID 19336772
4-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
CID 19525062
1,5-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitropyrazole-3-carboxamide
CID 19266472
2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(1-methylpyrazol-3-yl)acetamide
CID 19524403
4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
CID 19336853
4-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide
CID 19523244
N-(2-cyanophenyl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19524355
2-[4-[[1-methyl-5-[(1-methylpyrazol-4-yl)methylcarbamoyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500749
4-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
CID 19475210
2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide
CID 19524185
N-(2,6-dichlorophenyl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19524213

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide?
The IUPAC name of 1-methyl-4-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide (CID 19524452) is 1-methyl-4-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-4-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-4-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide is Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1CC(=O)Nc1cnn(C)c1C(=O)NCc1cnn(C)c1.
What is the InChIKey of 1-methyl-4-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide?
The InChIKey is IVLFGLYTUITLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N9O4/c1-9-13(29(32)33)15(17(18,19)20)25-28(9)8-12(30)24-11-6-23-27(3)14(11)16(31)21-4-10-5-22-26(2)7-10/h5-7H,4,8H2,1-3H3,(H,21,31)(H,24,30).
What are the key properties of 1-methyl-4-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide?
1-methyl-4-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide has a molecular weight of 469.38 g/mol, XLogP of 1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 19524452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).