methyl 1,3-dimethyl-4-[(4-nitrobenzoyl)amino]pyrazole-5-carboxylate

C14H14N4O5 — CID 95749034

IUPACmethyl 1,3-dimethyl-4-[(4-nitrobenzoyl)amino]pyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)c(C)nn1C
InChIInChI=1S/C14H14N4O5/c1-8-11(12(14(20)23-3)17(2)16-8)15-13(19)9-4-6-10(7-5-9)18(21)22/h4-7H,1-3H3,(H,15,19)
InChIKeySOROSWWJUUGKIV-UHFFFAOYSA-N
MW318.29 g/mol
LogP1.68
Rot. Bonds4

About methyl 1,3-dimethyl-4-[(4-nitrobenzoyl)amino]pyrazole-5-carboxylate

methyl 1,3-dimethyl-4-[(4-nitrobenzoyl)amino]pyrazole-5-carboxylate (PubChem CID 95749034) has the molecular formula C14H14N4O5 and a molecular weight of 318.29 g/mol. Its IUPAC name is methyl 1,3-dimethyl-4-[(4-nitrobenzoyl)amino]pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-dimethyl-4-[(4-nitrobenzoyl)amino]pyrazole-5-carboxylate
PubChem CID95749034
Molecular FormulaC14H14N4O5
Molecular Weight318.29 g/mol
Exact Mass318.10
IUPAC Namemethyl 1,3-dimethyl-4-[(4-nitrobenzoyl)amino]pyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)c(C)nn1C
InChIInChI=1S/C14H14N4O5/c1-8-11(12(14(20)23-3)17(2)16-8)15-13(19)9-4-6-10(7-5-9)18(21)22/h4-7H,1-3H3,(H,15,19)
InChIKeySOROSWWJUUGKIV-UHFFFAOYSA-N
XLogP1.68
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 692973
methyl 4-[(3-methoxybenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95749076
1-methyl-4-[(4-nitrobenzoyl)amino]-3-propylpyrazole-5-carboxamide
CID 11695639
methyl 1,3-dimethyl-4-[(2,3,4,5,6-pentafluorobenzoyl)amino]pyrazole-5-carboxylate
CID 95749126
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide
CID 17088718
N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-nitrobenzamide
CID 102468027
methyl 4-[(2-iodobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95749120
methyl 4-(1,2,4-benzotriazine-3-carbonylamino)-1,3-dimethylpyrazole-5-carboxylate
CID 95748937
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide
CID 19408481
1-methyl-4-[(4-nitrobenzoyl)amino]pyrazole-5-carboxylic acid
CID 19406253
methyl 4-[(1-ethylpyrazole-3-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95748815
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide
CID 19412026

Frequently Asked Questions

What is the IUPAC name of methyl 1,3-dimethyl-4-[(4-nitrobenzoyl)amino]pyrazole-5-carboxylate?
The IUPAC name of methyl 1,3-dimethyl-4-[(4-nitrobenzoyl)amino]pyrazole-5-carboxylate (CID 95749034) is methyl 1,3-dimethyl-4-[(4-nitrobenzoyl)amino]pyrazole-5-carboxylate.
What is the SMILES notation for methyl 1,3-dimethyl-4-[(4-nitrobenzoyl)amino]pyrazole-5-carboxylate?
The canonical SMILES for methyl 1,3-dimethyl-4-[(4-nitrobenzoyl)amino]pyrazole-5-carboxylate is COC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)c(C)nn1C.
What is the InChIKey of methyl 1,3-dimethyl-4-[(4-nitrobenzoyl)amino]pyrazole-5-carboxylate?
The InChIKey is SOROSWWJUUGKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O5/c1-8-11(12(14(20)23-3)17(2)16-8)15-13(19)9-4-6-10(7-5-9)18(21)22/h4-7H,1-3H3,(H,15,19).
What are the key properties of methyl 1,3-dimethyl-4-[(4-nitrobenzoyl)amino]pyrazole-5-carboxylate?
methyl 1,3-dimethyl-4-[(4-nitrobenzoyl)amino]pyrazole-5-carboxylate has a molecular weight of 318.29 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-dimethyl-4-[(4-nitrobenzoyl)amino]pyrazole-5-carboxylate is sourced from PubChem (CID 95749034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).