(2-nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate

C23H17N3O4 — CID 3470522

IUPAC(2-nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate
SMILESO=C(OCc1ccccc1[N+](=O)[O-])c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C23H17N3O4/c27-23(30-16-18-11-7-8-14-21(18)26(28)29)20-15-25(19-12-5-2-6-13-19)24-22(20)17-9-3-1-4-10-17/h1-15H,16H2
InChIKeyPSIPOCFHFSYWGD-UHFFFAOYSA-N
MW399.41 g/mol
LogP4.80
Rot. Bonds6

About (2-nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate

(2-nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate (PubChem CID 3470522) has the molecular formula C23H17N3O4 and a molecular weight of 399.41 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate
PubChem CID3470522
Molecular FormulaC23H17N3O4
Molecular Weight399.41 g/mol
Exact Mass399.12
IUPAC Name(2-nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate
SMILESO=C(OCc1ccccc1[N+](=O)[O-])c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C23H17N3O4/c27-23(30-16-18-11-7-8-14-21(18)26(28)29)20-15-25(19-12-5-2-6-13-19)24-22(20)17-9-3-1-4-10-17/h1-15H,16H2
InChIKeyPSIPOCFHFSYWGD-UHFFFAOYSA-N
XLogP4.80
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 54.80
H-Bond Donors ≤ 50
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

(1,3-dioxoisoindol-2-yl)methyl 1,3-diphenylpyrazole-4-carboxylate
CID 3882566
[4-(4-nitrophenoxy)phenyl]methyl 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 126179663
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 2080339
(2-nitrophenyl)methyl naphthalene-1-carboxylate
CID 4572796
[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl 2-fluorobenzoate
CID 4661548
(1,3-diphenylpyrazol-4-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 26287013
(1,3-diphenylpyrazol-4-yl)methyl 2-methoxyacetate
CID 7700000
(1,3-diphenylpyrazol-4-yl)methyl 2-(methanesulfonamido)benzoate
CID 27270686
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 1,3-diphenylpyrazole-4-carboxylate
CID 4654848
(1,3-diphenylpyrazol-4-yl)methyl 4-tert-butylbenzoate
CID 2119337
(1,3-diphenylpyrazol-4-yl)methyl naphthalene-2-carboxylate
CID 7697736
(2,6-dichlorophenyl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 2434999

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate?
The IUPAC name of (2-nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate (CID 3470522) is (2-nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate.
What is the SMILES notation for (2-nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate?
The canonical SMILES for (2-nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate is O=C(OCc1ccccc1[N+](=O)[O-])c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of (2-nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate?
The InChIKey is PSIPOCFHFSYWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O4/c27-23(30-16-18-11-7-8-14-21(18)26(28)29)20-15-25(19-12-5-2-6-13-19)24-22(20)17-9-3-1-4-10-17/h1-15H,16H2.
What are the key properties of (2-nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate?
(2-nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate has a molecular weight of 399.41 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate is sourced from PubChem (CID 3470522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).