1-(4-nitrophenyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrazole-3-carboxamide

C20H16N6O3 — CID 55994496

IUPAC1-(4-nitrophenyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrazole-3-carboxamide
SMILESO=C(NCc1ccc(-c2ccn[nH]2)cc1)c1ccn(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C20H16N6O3/c27-20(21-13-14-1-3-15(4-2-14)18-9-11-22-23-18)19-10-12-25(24-19)16-5-7-17(8-6-16)26(28)29/h1-12H,13H2,(H,21,27)(H,22,23)
InChIKeyQOKJSFKLHRQCDL-UHFFFAOYSA-N
MW388.39 g/mol
LogP3.10
Rot. Bonds6

About 1-(4-nitrophenyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrazole-3-carboxamide

1-(4-nitrophenyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrazole-3-carboxamide (PubChem CID 55994496) has the molecular formula C20H16N6O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-nitrophenyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrazole-3-carboxamide
PubChem CID55994496
Molecular FormulaC20H16N6O3
Molecular Weight388.39 g/mol
Exact Mass388.13
IUPAC Name1-(4-nitrophenyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrazole-3-carboxamide
SMILESO=C(NCc1ccc(-c2ccn[nH]2)cc1)c1ccn(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C20H16N6O3/c27-20(21-13-14-1-3-15(4-2-14)18-9-11-22-23-18)19-10-12-25(24-19)16-5-7-17(8-6-16)26(28)29/h1-12H,13H2,(H,21,27)(H,22,23)
InChIKeyQOKJSFKLHRQCDL-UHFFFAOYSA-N
XLogP3.10
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 53.10
H-Bond Donors ≤ 52
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

N-(2-hydroxypropyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 43501192
N-[2-(ethylamino)ethyl]-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 119507489
N-[2-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 120827751
N-(2-amino-2-ethylbutyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide;hydrochloride
CID 119642145
N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]imidazo[1,2-a]pyrazine-8-carboxamide
CID 71991430
N-(2-methylpentan-2-yl)-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 49365594
3-[[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]methyl]benzoic acid
CID 75415552
1-(3-nitrophenyl)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]pyrazole-3-carboxamide
CID 38604575
1-phenyl-N-[(4-piperidin-1-ylphenyl)methyl]pyrazole-3-carboxamide
CID 71685669
(2S)-4-methyl-2-[[1-(4-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid
CID 119361349
N-[(4-morpholin-4-ylphenyl)methyl]-1-phenylpyrazole-3-carboxamide
CID 51124890
N-(1-aminopropan-2-yl)-N-methyl-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 119583620

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrazole-3-carboxamide?
The IUPAC name of 1-(4-nitrophenyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrazole-3-carboxamide (CID 55994496) is 1-(4-nitrophenyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(4-nitrophenyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(4-nitrophenyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrazole-3-carboxamide is O=C(NCc1ccc(-c2ccn[nH]2)cc1)c1ccn(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 1-(4-nitrophenyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrazole-3-carboxamide?
The InChIKey is QOKJSFKLHRQCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O3/c27-20(21-13-14-1-3-15(4-2-14)18-9-11-22-23-18)19-10-12-25(24-19)16-5-7-17(8-6-16)26(28)29/h1-12H,13H2,(H,21,27)(H,22,23).
What are the key properties of 1-(4-nitrophenyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrazole-3-carboxamide?
1-(4-nitrophenyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrazole-3-carboxamide has a molecular weight of 388.39 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 55994496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).