(Z)-3-(2-methyl-4-nitroanilino)-3-methylsulfanyl-1-(4-pyrazol-1-ylphenyl)prop-2-en-1-one;N-(2-methyl-4-nitrophenyl)-5-(4-pyrazol-1-ylphenyl)-1H-pyrazol-3-amine

C39H34N10O5S — CID 159723159

IUPAC(Z)-3-(2-methyl-4-nitroanilino)-3-methylsulfanyl-1-(4-pyrazol-1-ylphenyl)prop-2-en-1-one;N-(2-methyl-4-nitrophenyl)-5-(4-pyrazol-1-ylphenyl)-1H-pyrazol-3-amine
SMILESCS/C(=C\C(=O)c1ccc(-n2cccn2)cc1)Nc1ccc([N+](=O)[O-])cc1C.Cc1cc([N+](=O)[O-])ccc1Nc1cc(-c2ccc(-n3cccn3)cc2)[nH]n1
InChIInChI=1S/C20H18N4O3S.C19H16N6O2/c1-14-12-17(24(26)27)8-9-18(14)22-20(28-2)13-19(25)15-4-6-16(7-5-15)23-11-3-10-21-23;1-13-11-16(25(26)27)7-8-17(13)21-19-12-18(22-23-19)14-3-5-15(6-4-14)24-10-2-9-20-24/h3-13,22H,1-2H3;2-12H,1H3,(H2,21,22,23)/b20-13-;
InChIKeyNAHKJZFENHTQII-MASIZSFYSA-N
MW754.83 g/mol
LogP8.81
Rot. Bonds12

About (Z)-3-(2-methyl-4-nitroanilino)-3-methylsulfanyl-1-(4-pyrazol-1-ylphenyl)prop-2-en-1-one;N-(2-methyl-4-nitrophenyl)-5-(4-pyrazol-1-ylphenyl)-1H-pyrazol-3-amine

(Z)-3-(2-methyl-4-nitroanilino)-3-methylsulfanyl-1-(4-pyrazol-1-ylphenyl)prop-2-en-1-one;N-(2-methyl-4-nitrophenyl)-5-(4-pyrazol-1-ylphenyl)-1H-pyrazol-3-amine (PubChem CID 159723159) has the molecular formula C39H34N10O5S and a molecular weight of 754.83 g/mol. Its IUPAC name is (Z)-3-(2-methyl-4-nitroanilino)-3-methylsulfanyl-1-(4-pyrazol-1-ylphenyl)prop-2-en-1-one;N-(2-methyl-4-nitrophenyl)-5-(4-pyrazol-1-ylphenyl)-1H-pyrazol-3-amine.

Molecular Properties

Compound Name(Z)-3-(2-methyl-4-nitroanilino)-3-methylsulfanyl-1-(4-pyrazol-1-ylphenyl)prop-2-en-1-one;N-(2-methyl-4-nitrophenyl)-5-(4-pyrazol-1-ylphenyl)-1H-pyrazol-3-amine
PubChem CID159723159
Molecular FormulaC39H34N10O5S
Molecular Weight754.83 g/mol
Exact Mass754.24
IUPAC Name(Z)-3-(2-methyl-4-nitroanilino)-3-methylsulfanyl-1-(4-pyrazol-1-ylphenyl)prop-2-en-1-one;N-(2-methyl-4-nitrophenyl)-5-(4-pyrazol-1-ylphenyl)-1H-pyrazol-3-amine
SMILESCS/C(=C\C(=O)c1ccc(-n2cccn2)cc1)Nc1ccc([N+](=O)[O-])cc1C.Cc1cc([N+](=O)[O-])ccc1Nc1cc(-c2ccc(-n3cccn3)cc2)[nH]n1
InChIInChI=1S/C20H18N4O3S.C19H16N6O2/c1-14-12-17(24(26)27)8-9-18(14)22-20(28-2)13-19(25)15-4-6-16(7-5-15)23-11-3-10-21-23;1-13-11-16(25(26)27)7-8-17(13)21-19-12-18(22-23-19)14-3-5-15(6-4-14)24-10-2-9-20-24/h3-13,22H,1-2H3;2-12H,1H3,(H2,21,22,23)/b20-13-;
InChIKeyNAHKJZFENHTQII-MASIZSFYSA-N
XLogP8.81
TPSA191.73 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.83
LogP ≤ 58.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

N-(2-methyl-4-nitrophenyl)-5-(4-pyrazol-1-ylphenyl)-1H-pyrazol-3-amine
CID 139392054
(3-amino-4-methylphenyl)methanol;3,3-bis(methylsulfanyl)-1-(4-nitrophenyl)prop-2-en-1-one;(Z)-3-[5-(hydroxymethyl)-2-methylanilino]-3-methylsulfanyl-1-(4-nitrophenyl)prop-2-en-1-one;[4-methyl-3-[[5-(4-nitrophenyl)-1H-pyrazol-3-yl]amino]phenyl]methanol
CID 159996466
N-[3-methyl-4-[[5-[4-(4-methylpyrazol-1-yl)phenyl]-1H-pyrazol-3-yl]amino]phenyl]acetamide
CID 139405494
N-(4-bromo-2-methylphenyl)-4-pyrazol-1-ylbenzamide
CID 71758813
4-methyl-N-[5-(4-pyrazol-1-ylphenyl)-1H-pyrazol-3-yl]-1H-benzimidazol-5-amine
CID 139402374
N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]acetamide
CID 71934897
3-methyl-4-[[5-(4-piperidin-1-ylphenyl)-1H-pyrazol-3-yl]amino]phenol
CID 175799385
N-(2-methyl-4-nitrophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8634772
1-(2-methyl-5-nitrophenyl)pyrazole
CID 175295716
N-(2-methyl-4-nitrophenyl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 90514403
4-(2-methyl-4-nitroanilino)benzoic acid
CID 43358878
3-amino-N-(2-methyl-4-nitrophenyl)propanamide
CID 43424697

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-methyl-4-nitroanilino)-3-methylsulfanyl-1-(4-pyrazol-1-ylphenyl)prop-2-en-1-one;N-(2-methyl-4-nitrophenyl)-5-(4-pyrazol-1-ylphenyl)-1H-pyrazol-3-amine?
The IUPAC name of (Z)-3-(2-methyl-4-nitroanilino)-3-methylsulfanyl-1-(4-pyrazol-1-ylphenyl)prop-2-en-1-one;N-(2-methyl-4-nitrophenyl)-5-(4-pyrazol-1-ylphenyl)-1H-pyrazol-3-amine (CID 159723159) is (Z)-3-(2-methyl-4-nitroanilino)-3-methylsulfanyl-1-(4-pyrazol-1-ylphenyl)prop-2-en-1-one;N-(2-methyl-4-nitrophenyl)-5-(4-pyrazol-1-ylphenyl)-1H-pyrazol-3-amine.
What is the SMILES notation for (Z)-3-(2-methyl-4-nitroanilino)-3-methylsulfanyl-1-(4-pyrazol-1-ylphenyl)prop-2-en-1-one;N-(2-methyl-4-nitrophenyl)-5-(4-pyrazol-1-ylphenyl)-1H-pyrazol-3-amine?
The canonical SMILES for (Z)-3-(2-methyl-4-nitroanilino)-3-methylsulfanyl-1-(4-pyrazol-1-ylphenyl)prop-2-en-1-one;N-(2-methyl-4-nitrophenyl)-5-(4-pyrazol-1-ylphenyl)-1H-pyrazol-3-amine is CS/C(=C\C(=O)c1ccc(-n2cccn2)cc1)Nc1ccc([N+](=O)[O-])cc1C.Cc1cc([N+](=O)[O-])ccc1Nc1cc(-c2ccc(-n3cccn3)cc2)[nH]n1.
What is the InChIKey of (Z)-3-(2-methyl-4-nitroanilino)-3-methylsulfanyl-1-(4-pyrazol-1-ylphenyl)prop-2-en-1-one;N-(2-methyl-4-nitrophenyl)-5-(4-pyrazol-1-ylphenyl)-1H-pyrazol-3-amine?
The InChIKey is NAHKJZFENHTQII-MASIZSFYSA-N. The full InChI is InChI=1S/C20H18N4O3S.C19H16N6O2/c1-14-12-17(24(26)27)8-9-18(14)22-20(28-2)13-19(25)15-4-6-16(7-5-15)23-11-3-10-21-23;1-13-11-16(25(26)27)7-8-17(13)21-19-12-18(22-23-19)14-3-5-15(6-4-14)24-10-2-9-20-24/h3-13,22H,1-2H3;2-12H,1H3,(H2,21,22,23)/b20-13-;.
What are the key properties of (Z)-3-(2-methyl-4-nitroanilino)-3-methylsulfanyl-1-(4-pyrazol-1-ylphenyl)prop-2-en-1-one;N-(2-methyl-4-nitrophenyl)-5-(4-pyrazol-1-ylphenyl)-1H-pyrazol-3-amine?
(Z)-3-(2-methyl-4-nitroanilino)-3-methylsulfanyl-1-(4-pyrazol-1-ylphenyl)prop-2-en-1-one;N-(2-methyl-4-nitrophenyl)-5-(4-pyrazol-1-ylphenyl)-1H-pyrazol-3-amine has a molecular weight of 754.83 g/mol, XLogP of 8.81, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-methyl-4-nitroanilino)-3-methylsulfanyl-1-(4-pyrazol-1-ylphenyl)prop-2-en-1-one;N-(2-methyl-4-nitrophenyl)-5-(4-pyrazol-1-ylphenyl)-1H-pyrazol-3-amine is sourced from PubChem (CID 159723159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).