N-[(2-hydroxy-5-nitrophenyl)methyl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide

C22H17N5O4 — CID 9155042

IUPACN-[(2-hydroxy-5-nitrophenyl)methyl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
SMILESO=C(NCc1cc([N+](=O)[O-])ccc1O)c1cn(-c2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C22H17N5O4/c28-20-9-8-18(27(30)31)11-16(20)13-24-22(29)19-14-26(17-6-2-1-3-7-17)25-21(19)15-5-4-10-23-12-15/h1-12,14,28H,13H2,(H,24,29)
InChIKeyDZLGBLGAFJKBKF-UHFFFAOYSA-N
MW415.41 g/mol
LogP3.48
Rot. Bonds6

About N-[(2-hydroxy-5-nitrophenyl)methyl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide

N-[(2-hydroxy-5-nitrophenyl)methyl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide (PubChem CID 9155042) has the molecular formula C22H17N5O4 and a molecular weight of 415.41 g/mol. Its IUPAC name is N-[(2-hydroxy-5-nitrophenyl)methyl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2-hydroxy-5-nitrophenyl)methyl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
PubChem CID9155042
Molecular FormulaC22H17N5O4
Molecular Weight415.41 g/mol
Exact Mass415.13
IUPAC NameN-[(2-hydroxy-5-nitrophenyl)methyl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
SMILESO=C(NCc1cc([N+](=O)[O-])ccc1O)c1cn(-c2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C22H17N5O4/c28-20-9-8-18(27(30)31)11-16(20)13-24-22(29)19-14-26(17-6-2-1-3-7-17)25-21(19)15-5-4-10-23-12-15/h1-12,14,28H,13H2,(H,24,29)
InChIKeyDZLGBLGAFJKBKF-UHFFFAOYSA-N
XLogP3.48
TPSA123.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethoxyphenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-1-phenylpyrazole-4-carboxamide
CID 46654586
N-[(2-fluorophenyl)methyl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 8871062
1-phenyl-N-(2-phenylsulfanylethyl)-3-pyridin-3-ylpyrazole-4-carboxamide
CID 26444481
N-[(5-chlorothiophen-2-yl)methyl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 32829207
methyl 4-[[(1-phenyl-3-pyridin-3-ylpyrazole-4-carbonyl)amino]methyl]benzoate
CID 2381703
N-[2-(dimethylamino)-2-oxoethyl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 9480578
N'-(4-hydroxy-1-phenylpyrazole-3-carbonyl)-1-phenyl-3-pyridin-3-ylpyrazole-4-carbohydrazide
CID 46657487
[4-(4-nitrophenyl)piperazin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone
CID 26199829
N-[2-oxo-2-(propan-2-ylamino)ethyl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 9300157
N-(3-methoxypropyl)-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 27556068
N-(3-imidazol-1-ylpropyl)-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 29432402
N-(2-oxo-2-pyrrolidin-1-ylethyl)-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 24612015

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-5-nitrophenyl)methyl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide?
The IUPAC name of N-[(2-hydroxy-5-nitrophenyl)methyl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide (CID 9155042) is N-[(2-hydroxy-5-nitrophenyl)methyl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(2-hydroxy-5-nitrophenyl)methyl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[(2-hydroxy-5-nitrophenyl)methyl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide is O=C(NCc1cc([N+](=O)[O-])ccc1O)c1cn(-c2ccccc2)nc1-c1cccnc1.
What is the InChIKey of N-[(2-hydroxy-5-nitrophenyl)methyl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide?
The InChIKey is DZLGBLGAFJKBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O4/c28-20-9-8-18(27(30)31)11-16(20)13-24-22(29)19-14-26(17-6-2-1-3-7-17)25-21(19)15-5-4-10-23-12-15/h1-12,14,28H,13H2,(H,24,29).
What are the key properties of N-[(2-hydroxy-5-nitrophenyl)methyl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide?
N-[(2-hydroxy-5-nitrophenyl)methyl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide has a molecular weight of 415.41 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-5-nitrophenyl)methyl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide is sourced from PubChem (CID 9155042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).