1-methyl-4-nitro-N-[1-(4-phenoxyphenyl)ethyl]pyrazole-3-carboxamide

C19H18N4O4 — CID 75395693

IUPAC1-methyl-4-nitro-N-[1-(4-phenoxyphenyl)ethyl]pyrazole-3-carboxamide
SMILESCC(NC(=O)c1nn(C)cc1[N+](=O)[O-])c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C19H18N4O4/c1-13(20-19(24)18-17(23(25)26)12-22(2)21-18)14-8-10-16(11-9-14)27-15-6-4-3-5-7-15/h3-13H,1-2H3,(H,20,24)
InChIKeyTVGDVARMQPTSRA-UHFFFAOYSA-N
MW366.38 g/mol
LogP3.61
Rot. Bonds6

About 1-methyl-4-nitro-N-[1-(4-phenoxyphenyl)ethyl]pyrazole-3-carboxamide

1-methyl-4-nitro-N-[1-(4-phenoxyphenyl)ethyl]pyrazole-3-carboxamide (PubChem CID 75395693) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is 1-methyl-4-nitro-N-[1-(4-phenoxyphenyl)ethyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-4-nitro-N-[1-(4-phenoxyphenyl)ethyl]pyrazole-3-carboxamide
PubChem CID75395693
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name1-methyl-4-nitro-N-[1-(4-phenoxyphenyl)ethyl]pyrazole-3-carboxamide
SMILESCC(NC(=O)c1nn(C)cc1[N+](=O)[O-])c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C19H18N4O4/c1-13(20-19(24)18-17(23(25)26)12-22(2)21-18)14-8-10-16(11-9-14)27-15-6-4-3-5-7-15/h3-13H,1-2H3,(H,20,24)
InChIKeyTVGDVARMQPTSRA-UHFFFAOYSA-N
XLogP3.61
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-methyl-4-nitro-N-propan-2-ylpyrazole-3-carboxamide
CID 19263922
1-methyl-4-nitro-N-phenylpyrazole-3-carboxamide
CID 536040
1-methyl-3-N,4-N-bis[(1R)-1-phenylethyl]pyrazole-3,4-dicarboxamide
CID 29097432
(2S,3S)-3-methyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]pentanoic acid
CID 120686079
4-bromo-1-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide
CID 19262736
4-amino-1-methyl-N-[(1S)-1-phenylethyl]pyrazole-3-carboxamide
CID 107863890
3-(3,4-dimethoxyphenyl)-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]propanoic acid
CID 120684284
3-(4-tert-butylphenyl)-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]propanoic acid
CID 120686590
N-(3-ethyl-1-methylpyrazol-4-yl)-N'-[1-(4-phenoxyphenyl)ethyl]oxamide
CID 166197683
N-[(4-methoxyphenyl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 712048
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 19264022
2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]acetic acid
CID 1204533

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-N-[1-(4-phenoxyphenyl)ethyl]pyrazole-3-carboxamide?
The IUPAC name of 1-methyl-4-nitro-N-[1-(4-phenoxyphenyl)ethyl]pyrazole-3-carboxamide (CID 75395693) is 1-methyl-4-nitro-N-[1-(4-phenoxyphenyl)ethyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-methyl-4-nitro-N-[1-(4-phenoxyphenyl)ethyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-methyl-4-nitro-N-[1-(4-phenoxyphenyl)ethyl]pyrazole-3-carboxamide is CC(NC(=O)c1nn(C)cc1[N+](=O)[O-])c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1-methyl-4-nitro-N-[1-(4-phenoxyphenyl)ethyl]pyrazole-3-carboxamide?
The InChIKey is TVGDVARMQPTSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-13(20-19(24)18-17(23(25)26)12-22(2)21-18)14-8-10-16(11-9-14)27-15-6-4-3-5-7-15/h3-13H,1-2H3,(H,20,24).
What are the key properties of 1-methyl-4-nitro-N-[1-(4-phenoxyphenyl)ethyl]pyrazole-3-carboxamide?
1-methyl-4-nitro-N-[1-(4-phenoxyphenyl)ethyl]pyrazole-3-carboxamide has a molecular weight of 366.38 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-N-[1-(4-phenoxyphenyl)ethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 75395693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).