(Z)-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide

C22H20N4O3S — CID 40868859

IUPAC(Z)-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)/C=C\c2ccc([N+](=O)[O-])cc2)CSC3)c(C)c1
InChIInChI=1S/C22H20N4O3S/c1-14-3-9-20(15(2)11-14)25-22(18-12-30-13-19(18)24-25)23-21(27)10-6-16-4-7-17(8-5-16)26(28)29/h3-11H,12-13H2,1-2H3,(H,23,27)/b10-6-
InChIKeyXRQGZYJCXORLJI-POHAHGRESA-N
MW420.49 g/mol
LogP4.80
Rot. Bonds5

About (Z)-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide

(Z)-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 40868859) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is (Z)-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID40868859
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name(Z)-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)/C=C\c2ccc([N+](=O)[O-])cc2)CSC3)c(C)c1
InChIInChI=1S/C22H20N4O3S/c1-14-3-9-20(15(2)11-14)25-22(18-12-30-13-19(18)24-25)23-21(27)10-6-16-4-7-17(8-5-16)26(28)29/h3-11H,12-13H2,1-2H3,(H,23,27)/b10-6-
InChIKeyXRQGZYJCXORLJI-POHAHGRESA-N
XLogP4.80
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_55_A(2)', 'substructure': 'N/A'}, {'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-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide
CID 4166012
N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]pyridine-4-carboxamide
CID 121030645
4-chloro-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide
CID 4580976
4-methyl-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4548984
N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methylthiophene-2-carboxamide
CID 121030652
N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-ethoxyacetamide
CID 7200131
3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide
CID 3521643
N'-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1R,2R)-2-methylcyclohexyl]oxamide
CID 7685420
N'-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(2S)-2-hydroxypropyl]oxamide
CID 7685378
N'-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(2R)-2-hydroxypropyl]oxamide
CID 7685377
N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4139157
N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide
CID 5048533

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide (CID 40868859) is (Z)-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide is Cc1ccc(-n2nc3c(c2NC(=O)/C=C\c2ccc([N+](=O)[O-])cc2)CSC3)c(C)c1.
What is the InChIKey of (Z)-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is XRQGZYJCXORLJI-POHAHGRESA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-14-3-9-20(15(2)11-14)25-22(18-12-30-13-19(18)24-25)23-21(27)10-6-16-4-7-17(8-5-16)26(28)29/h3-11H,12-13H2,1-2H3,(H,23,27)/b10-6-.
What are the key properties of (Z)-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide?
(Z)-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 420.49 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 40868859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).