1-(4-nitrophenyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]pyrazole-4-carboxamide

C25H22N6O4 — CID 55840739

IUPAC1-(4-nitrophenyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]pyrazole-4-carboxamide
SMILESCC(NC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1)c1ccc(NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C25H22N6O4/c1-17(18-7-9-21(10-8-18)29-25(33)28-20-5-3-2-4-6-20)27-24(32)19-15-26-30(16-19)22-11-13-23(14-12-22)31(34)35/h2-17H,1H3,(H,27,32)(H2,28,29,33)
InChIKeyIRGCNDCVVUZTPM-UHFFFAOYSA-N
MW470.49 g/mol
LogP4.92
Rot. Bonds7

About 1-(4-nitrophenyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]pyrazole-4-carboxamide

1-(4-nitrophenyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]pyrazole-4-carboxamide (PubChem CID 55840739) has the molecular formula C25H22N6O4 and a molecular weight of 470.49 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-nitrophenyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]pyrazole-4-carboxamide
PubChem CID55840739
Molecular FormulaC25H22N6O4
Molecular Weight470.49 g/mol
Exact Mass470.17
IUPAC Name1-(4-nitrophenyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]pyrazole-4-carboxamide
SMILESCC(NC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1)c1ccc(NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C25H22N6O4/c1-17(18-7-9-21(10-8-18)29-25(33)28-20-5-3-2-4-6-20)27-24(32)19-15-26-30(16-19)22-11-13-23(14-12-22)31(34)35/h2-17H,1H3,(H,27,32)(H2,28,29,33)
InChIKeyIRGCNDCVVUZTPM-UHFFFAOYSA-N
XLogP4.92
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 54.92
H-Bond Donors ≤ 53
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-phenyl-N-[(1S)-1-phenylethyl]pyrazole-4-carboxamide
CID 27660239
1-(4-nitrophenyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 60592148
N-[(1S)-1-(4-chlorophenyl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 92538494
1-phenyl-N-[(1S)-1-pyridin-4-ylethyl]pyrazole-4-carboxamide
CID 25343900
N-(2-anilino-2-oxoethyl)-N-methyl-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55760807
N-[4-(azepan-1-yl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 51117901
N-[3-(butanoylamino)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 87026264
N-[1-[4-(carbamoylamino)phenyl]ethyl]-4-(4-methylpyrazol-1-yl)benzamide
CID 55962959
N-[1-(3-bromophenyl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 46582044
3-nitro-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide
CID 60513340
N-(2-benzyl-5-methylpyrazol-3-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55761860
N'-[1-(4-nitrophenyl)pyrazole-4-carbonyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 55786736

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(4-nitrophenyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]pyrazole-4-carboxamide (CID 55840739) is 1-(4-nitrophenyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-nitrophenyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-nitrophenyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]pyrazole-4-carboxamide is CC(NC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1)c1ccc(NC(=O)Nc2ccccc2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]pyrazole-4-carboxamide?
The InChIKey is IRGCNDCVVUZTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O4/c1-17(18-7-9-21(10-8-18)29-25(33)28-20-5-3-2-4-6-20)27-24(32)19-15-26-30(16-19)22-11-13-23(14-12-22)31(34)35/h2-17H,1H3,(H,27,32)(H2,28,29,33).
What are the key properties of 1-(4-nitrophenyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]pyrazole-4-carboxamide?
1-(4-nitrophenyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]pyrazole-4-carboxamide has a molecular weight of 470.49 g/mol, XLogP of 4.92, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 55840739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).