3-[[1-(cyanomethyl)pyrazol-4-yl]methyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide

C19H20N6O4S — CID 121398676

IUPAC3-[[1-(cyanomethyl)pyrazol-4-yl]methyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
SMILESCn1c(=O)n(Cc2cnn(CC#N)c2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIInChI=1S/C19H20N6O4S/c1-19(5-6-19)22-30(28,29)14-3-4-16-15(9-14)17(26)25(18(27)23(16)2)12-13-10-21-24(11-13)8-7-20/h3-4,9-11,22H,5-6,8,12H2,1-2H3
InChIKeyMWEJSORJRVZMKY-UHFFFAOYSA-N
MW428.47 g/mol
LogP0.30
Rot. Bonds6

About 3-[[1-(cyanomethyl)pyrazol-4-yl]methyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide

3-[[1-(cyanomethyl)pyrazol-4-yl]methyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide (PubChem CID 121398676) has the molecular formula C19H20N6O4S and a molecular weight of 428.47 g/mol. Its IUPAC name is 3-[[1-(cyanomethyl)pyrazol-4-yl]methyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide.

Molecular Properties

Compound Name3-[[1-(cyanomethyl)pyrazol-4-yl]methyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
PubChem CID121398676
Molecular FormulaC19H20N6O4S
Molecular Weight428.47 g/mol
Exact Mass428.13
IUPAC Name3-[[1-(cyanomethyl)pyrazol-4-yl]methyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
SMILESCn1c(=O)n(Cc2cnn(CC#N)c2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIInChI=1S/C19H20N6O4S/c1-19(5-6-19)22-30(28,29)14-3-4-16-15(9-14)17(26)25(18(27)23(16)2)12-13-10-21-24(11-13)8-7-20/h3-4,9-11,22H,5-6,8,12H2,1-2H3
InChIKeyMWEJSORJRVZMKY-UHFFFAOYSA-N
XLogP0.30
TPSA131.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

Pdd00017273 (4)
CID 121398766
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 134169696
1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398178
1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398202
N-[1-(fluoromethyl)cyclopropyl]-1-methyl-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398347
3-(cyanomethyl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398362
1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398376
3-[(1-ethylpyrazol-4-yl)methyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398427
1-ethyl-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398517
1-methyl-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398540
1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-(1H-pyrazol-4-ylmethyl)quinazoline-6-sulfonamide
CID 121398541
N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-prop-2-ynylquinazoline-6-sulfonamide
CID 121398556

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(cyanomethyl)pyrazol-4-yl]methyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide?
The IUPAC name of 3-[[1-(cyanomethyl)pyrazol-4-yl]methyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide (CID 121398676) is 3-[[1-(cyanomethyl)pyrazol-4-yl]methyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide.
What is the SMILES notation for 3-[[1-(cyanomethyl)pyrazol-4-yl]methyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide?
The canonical SMILES for 3-[[1-(cyanomethyl)pyrazol-4-yl]methyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide is Cn1c(=O)n(Cc2cnn(CC#N)c2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21.
What is the InChIKey of 3-[[1-(cyanomethyl)pyrazol-4-yl]methyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide?
The InChIKey is MWEJSORJRVZMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O4S/c1-19(5-6-19)22-30(28,29)14-3-4-16-15(9-14)17(26)25(18(27)23(16)2)12-13-10-21-24(11-13)8-7-20/h3-4,9-11,22H,5-6,8,12H2,1-2H3.
What are the key properties of 3-[[1-(cyanomethyl)pyrazol-4-yl]methyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide?
3-[[1-(cyanomethyl)pyrazol-4-yl]methyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide has a molecular weight of 428.47 g/mol, XLogP of 0.30, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(cyanomethyl)pyrazol-4-yl]methyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide is sourced from PubChem (CID 121398676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).