4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(4-nitrophenyl)phthalazin-1-one

C18H14N6O3 — CID 21106495

IUPAC4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(4-nitrophenyl)phthalazin-1-one
SMILESCc1cc(Nc2nn(-c3ccc([N+](=O)[O-])cc3)c(=O)c3ccccc23)n[nH]1
InChIInChI=1S/C18H14N6O3/c1-11-10-16(21-20-11)19-17-14-4-2-3-5-15(14)18(25)23(22-17)12-6-8-13(9-7-12)24(26)27/h2-10H,1H3,(H2,19,20,21,22)
InChIKeyNWYCBUBAAAORNJ-UHFFFAOYSA-N
MW362.35 g/mol
LogP3.07
Rot. Bonds4

About 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(4-nitrophenyl)phthalazin-1-one

4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(4-nitrophenyl)phthalazin-1-one (PubChem CID 21106495) has the molecular formula C18H14N6O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(4-nitrophenyl)phthalazin-1-one.

Molecular Properties

Compound Name4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(4-nitrophenyl)phthalazin-1-one
PubChem CID21106495
Molecular FormulaC18H14N6O3
Molecular Weight362.35 g/mol
Exact Mass362.11
IUPAC Name4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(4-nitrophenyl)phthalazin-1-one
SMILESCc1cc(Nc2nn(-c3ccc([N+](=O)[O-])cc3)c(=O)c3ccccc23)n[nH]1
InChIInChI=1S/C18H14N6O3/c1-11-10-16(21-20-11)19-17-14-4-2-3-5-15(14)18(25)23(22-17)12-6-8-13(9-7-12)24(26)27/h2-10H,1H3,(H2,19,20,21,22)
InChIKeyNWYCBUBAAAORNJ-UHFFFAOYSA-N
XLogP3.07
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-[(5-Methyl-1h-Pyrazol-3-Yl)amino]-2-Phenylphthalazin-1(2h)-One
CID 11652621
N1-(3-phenyl-1H-pyrazol-5-yl)-2-fluorobenzamide
CID 339733
N1-(3-phenyl-1H-pyrazol-5-yl)benzamide
CID 339735
3-nitro-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
CID 11625160
4-(1H-pyrazol-3-ylamino)-2-p-tolylphthalazin-1(2H)-one
CID 11500669
2-(4-Fluorobenzyl)-4-(5-methyl-1H-pyrazol-3-ylamino)-2Hphthalazin-1-one
CID 11508531
N-{4-[1-Oxo-4-(1H-pyrazol-3-ylamino)-1H-phthalazin-2-ylmethyl]phenyl}acetamide
CID 11545541
4-(5-methyl-1H-pyrazol-3-ylamino)-2-(2,2,2-trifluoroethyl)phthalazin-1(2H)-one
CID 11551547
2-Benzyl-4-(5-methyl-1h-pyrazol-3-ylamino)-2h-phthalazin-1-one
CID 11587983
2-(3,5-Difluorobenzyl)-4-(5-methyl-1H-pyrazol-3-ylamino)-2H-phthalazin-1-one
CID 11603072
2-(4-chlorophenyl)-4-(5-methyl-1H-pyrazol-3-ylamino)phthalazin-1(2H)-one
CID 11617275
2-(4-Fluorophenyl)-4-(5-methyl-1H-pyrazol-3-ylamino)-2Hphthalazin-1-one
CID 11624169

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(4-nitrophenyl)phthalazin-1-one?
The IUPAC name of 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(4-nitrophenyl)phthalazin-1-one (CID 21106495) is 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(4-nitrophenyl)phthalazin-1-one.
What is the SMILES notation for 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(4-nitrophenyl)phthalazin-1-one?
The canonical SMILES for 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(4-nitrophenyl)phthalazin-1-one is Cc1cc(Nc2nn(-c3ccc([N+](=O)[O-])cc3)c(=O)c3ccccc23)n[nH]1.
What is the InChIKey of 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(4-nitrophenyl)phthalazin-1-one?
The InChIKey is NWYCBUBAAAORNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O3/c1-11-10-16(21-20-11)19-17-14-4-2-3-5-15(14)18(25)23(22-17)12-6-8-13(9-7-12)24(26)27/h2-10H,1H3,(H2,19,20,21,22).
What are the key properties of 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(4-nitrophenyl)phthalazin-1-one?
4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(4-nitrophenyl)phthalazin-1-one has a molecular weight of 362.35 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(4-nitrophenyl)phthalazin-1-one is sourced from PubChem (CID 21106495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).