2-[N-nitroso-4-(3,4,5-trimethylpyrazol-1-yl)anilino]-2-phenylacetic acid

C20H20N4O3 — CID 12618316

IUPAC2-[N-nitroso-4-(3,4,5-trimethylpyrazol-1-yl)anilino]-2-phenylacetic acid
SMILESCc1nn(-c2ccc(N(N=O)C(C(=O)O)c3ccccc3)cc2)c(C)c1C
InChIInChI=1S/C20H20N4O3/c1-13-14(2)21-23(15(13)3)17-9-11-18(12-10-17)24(22-27)19(20(25)26)16-7-5-4-6-8-16/h4-12,19H,1-3H3,(H,25,26)
InChIKeyFHXQJUFCRQIUSI-UHFFFAOYSA-N
MW364.41 g/mol
LogP4.11
Rot. Bonds6

About 2-[N-nitroso-4-(3,4,5-trimethylpyrazol-1-yl)anilino]-2-phenylacetic acid

2-[N-nitroso-4-(3,4,5-trimethylpyrazol-1-yl)anilino]-2-phenylacetic acid (PubChem CID 12618316) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 2-[N-nitroso-4-(3,4,5-trimethylpyrazol-1-yl)anilino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[N-nitroso-4-(3,4,5-trimethylpyrazol-1-yl)anilino]-2-phenylacetic acid
PubChem CID12618316
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name2-[N-nitroso-4-(3,4,5-trimethylpyrazol-1-yl)anilino]-2-phenylacetic acid
SMILESCc1nn(-c2ccc(N(N=O)C(C(=O)O)c3ccccc3)cc2)c(C)c1C
InChIInChI=1S/C20H20N4O3/c1-13-14(2)21-23(15(13)3)17-9-11-18(12-10-17)24(22-27)19(20(25)26)16-7-5-4-6-8-16/h4-12,19H,1-3H3,(H,25,26)
InChIKeyFHXQJUFCRQIUSI-UHFFFAOYSA-N
XLogP4.11
TPSA87.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-[4-(3,4,5-trimethylpyrazol-1-yl)phenyl]propanoic acid
CID 82514550
3,4,5-trimethyl-1-(4-propan-2-ylphenyl)pyrazole
CID 166116933
(1R)-1-[4-(3,4,5-trimethylpyrazol-1-yl)phenyl]ethanamine
CID 78937591
2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)benzoic acid
CID 62134606
2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoic acid
CID 61237756
(2R)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-morpholin-4-yl-2-phenylethanone
CID 40855767
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-N-methyl-N-phenylpropanamide
CID 134033635
S-[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenyl] N,N-dimethylcarbamothioate
CID 118409311
(2R)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid
CID 97065604
2-benzhydrylsulfanyl-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide
CID 24659414
ethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoate
CID 62085446
1-[4-(bromomethyl)phenyl]-3,4,5-trimethylpyrazole
CID 107085891

Frequently Asked Questions

What is the IUPAC name of 2-[N-nitroso-4-(3,4,5-trimethylpyrazol-1-yl)anilino]-2-phenylacetic acid?
The IUPAC name of 2-[N-nitroso-4-(3,4,5-trimethylpyrazol-1-yl)anilino]-2-phenylacetic acid (CID 12618316) is 2-[N-nitroso-4-(3,4,5-trimethylpyrazol-1-yl)anilino]-2-phenylacetic acid.
What is the SMILES notation for 2-[N-nitroso-4-(3,4,5-trimethylpyrazol-1-yl)anilino]-2-phenylacetic acid?
The canonical SMILES for 2-[N-nitroso-4-(3,4,5-trimethylpyrazol-1-yl)anilino]-2-phenylacetic acid is Cc1nn(-c2ccc(N(N=O)C(C(=O)O)c3ccccc3)cc2)c(C)c1C.
What is the InChIKey of 2-[N-nitroso-4-(3,4,5-trimethylpyrazol-1-yl)anilino]-2-phenylacetic acid?
The InChIKey is FHXQJUFCRQIUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-13-14(2)21-23(15(13)3)17-9-11-18(12-10-17)24(22-27)19(20(25)26)16-7-5-4-6-8-16/h4-12,19H,1-3H3,(H,25,26).
What are the key properties of 2-[N-nitroso-4-(3,4,5-trimethylpyrazol-1-yl)anilino]-2-phenylacetic acid?
2-[N-nitroso-4-(3,4,5-trimethylpyrazol-1-yl)anilino]-2-phenylacetic acid has a molecular weight of 364.41 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-nitroso-4-(3,4,5-trimethylpyrazol-1-yl)anilino]-2-phenylacetic acid is sourced from PubChem (CID 12618316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).