3-(4-methoxyphenyl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-1H-pyrazole-5-carboxamide

C19H15N5O3S — CID 3461121

IUPAC3-(4-methoxyphenyl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nn3c(=S)[nH]c4ccccc4c3=O)[nH]n2)cc1
InChIInChI=1S/C19H15N5O3S/c1-27-12-8-6-11(7-9-12)15-10-16(22-21-15)17(25)23-24-18(26)13-4-2-3-5-14(13)20-19(24)28/h2-10H,1H3,(H,20,28)(H,21,22)(H,23,25)
InChIKeyQJZFVCFWFAEEMK-UHFFFAOYSA-N
MW393.43 g/mol
LogP2.84
Rot. Bonds4

About 3-(4-methoxyphenyl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-1H-pyrazole-5-carboxamide

3-(4-methoxyphenyl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-1H-pyrazole-5-carboxamide (PubChem CID 3461121) has the molecular formula C19H15N5O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-1H-pyrazole-5-carboxamide
PubChem CID3461121
Molecular FormulaC19H15N5O3S
Molecular Weight393.43 g/mol
Exact Mass393.09
IUPAC Name3-(4-methoxyphenyl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nn3c(=S)[nH]c4ccccc4c3=O)[nH]n2)cc1
InChIInChI=1S/C19H15N5O3S/c1-27-12-8-6-11(7-9-12)15-10-16(22-21-15)17(25)23-24-18(26)13-4-2-3-5-14(13)20-19(24)28/h2-10H,1H3,(H,20,28)(H,21,22)(H,23,25)
InChIKeyQJZFVCFWFAEEMK-UHFFFAOYSA-N
XLogP2.84
TPSA104.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
CID 804987
2-(4-methoxyphenoxy)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide
CID 4048190
1,5-dimethyl-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pyrazole-3-carboxamide
CID 17021541
3-(3,4-dimethoxyphenyl)-N-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)-1H-pyrazole-5-carboxamide
CID 134717117
3-(3,5-dimethylpyrazol-1-yl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 3461189
N'-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-2,5-dimethylpyrazole-3-carbohydrazide
CID 78904333
3-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide
CID 20918238
3-(4-methoxyphenyl)-N'-quinazolin-4-yl-1H-pyrazole-5-carbohydrazide
CID 136575720
3-tert-butyl-N'-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-methylpyrazole-5-carbohydrazide
CID 78894033
3-[1-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 17021441
3-(4-methoxyphenyl)-N-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 19508725
N-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 46857010

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-methoxyphenyl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-1H-pyrazole-5-carboxamide (CID 3461121) is 3-(4-methoxyphenyl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-methoxyphenyl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-1H-pyrazole-5-carboxamide is COc1ccc(-c2cc(C(=O)Nn3c(=S)[nH]c4ccccc4c3=O)[nH]n2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-1H-pyrazole-5-carboxamide?
The InChIKey is QJZFVCFWFAEEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O3S/c1-27-12-8-6-11(7-9-12)15-10-16(22-21-15)17(25)23-24-18(26)13-4-2-3-5-14(13)20-19(24)28/h2-10H,1H3,(H,20,28)(H,21,22)(H,23,25).
What are the key properties of 3-(4-methoxyphenyl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-1H-pyrazole-5-carboxamide?
3-(4-methoxyphenyl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-1H-pyrazole-5-carboxamide has a molecular weight of 393.43 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 3461121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).