3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazoline-6-sulfonic acid;hydrochloride

C13H13ClN4O5S — CID 175312121

IUPAC3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazoline-6-sulfonic acid;hydrochloride
SMILESCl.Cn1cc(Cn2c(=O)[nH]c3ccc(S(=O)(=O)O)cc3c2=O)cn1
InChIInChI=1S/C13H12N4O5S.ClH/c1-16-6-8(5-14-16)7-17-12(18)10-4-9(23(20,21)22)2-3-11(10)15-13(17)19;/h2-6H,7H2,1H3,(H,15,19)(H,20,21,22);1H
InChIKeyINNWPBSKXZMHDS-UHFFFAOYSA-N
MW372.79 g/mol
LogP0.14
Rot. Bonds3

About 3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazoline-6-sulfonic acid;hydrochloride

3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazoline-6-sulfonic acid;hydrochloride (PubChem CID 175312121) has the molecular formula C13H13ClN4O5S and a molecular weight of 372.79 g/mol. Its IUPAC name is 3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazoline-6-sulfonic acid;hydrochloride.

Molecular Properties

Compound Name3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazoline-6-sulfonic acid;hydrochloride
PubChem CID175312121
Molecular FormulaC13H13ClN4O5S
Molecular Weight372.79 g/mol
Exact Mass372.03
IUPAC Name3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazoline-6-sulfonic acid;hydrochloride
SMILESCl.Cn1cc(Cn2c(=O)[nH]c3ccc(S(=O)(=O)O)cc3c2=O)cn1
InChIInChI=1S/C13H12N4O5S.ClH/c1-16-6-8(5-14-16)7-17-12(18)10-4-9(23(20,21)22)2-3-11(10)15-13(17)19;/h2-6H,7H2,1H3,(H,15,19)(H,20,21,22);1H
InChIKeyINNWPBSKXZMHDS-UHFFFAOYSA-N
XLogP0.14
TPSA127.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.79
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-[(1-ethynylcyclopropyl)methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]-1H-quinazoline-2,4-dione
CID 153256136
1-[[7-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazolin-6-yl]sulfonylmethyl]cyclopropane-1-carbonitrile
CID 158877184
N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398333
6-[(1-ethynylcyclopropyl)methylsulfonyl]-1-methyl-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione
CID 159267573
6-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]-1-methyl-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione
CID 147048812
N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide
CID 121398394
6-methyl-3-[(1-methylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 3251158
3-methyl-2,4-dioxo-1H-quinazoline-7-sulfonic acid
CID 22642147
N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-1-(2-morpholin-4-ylethyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398400
1-butyl-6-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione
CID 147296050
9-bromo-N-(1-methylcyclopropyl)-4-[(1-methylpyrazol-4-yl)methyl]-5-oxopyrazolo[1,5-a]quinazoline-7-sulfonamide
CID 177202782
N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(3-methyl-1,2-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398144

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazoline-6-sulfonic acid;hydrochloride?
The IUPAC name of 3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazoline-6-sulfonic acid;hydrochloride (CID 175312121) is 3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazoline-6-sulfonic acid;hydrochloride.
What is the SMILES notation for 3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazoline-6-sulfonic acid;hydrochloride?
The canonical SMILES for 3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazoline-6-sulfonic acid;hydrochloride is Cl.Cn1cc(Cn2c(=O)[nH]c3ccc(S(=O)(=O)O)cc3c2=O)cn1.
What is the InChIKey of 3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazoline-6-sulfonic acid;hydrochloride?
The InChIKey is INNWPBSKXZMHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O5S.ClH/c1-16-6-8(5-14-16)7-17-12(18)10-4-9(23(20,21)22)2-3-11(10)15-13(17)19;/h2-6H,7H2,1H3,(H,15,19)(H,20,21,22);1H.
What are the key properties of 3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazoline-6-sulfonic acid;hydrochloride?
3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazoline-6-sulfonic acid;hydrochloride has a molecular weight of 372.79 g/mol, XLogP of 0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazoline-6-sulfonic acid;hydrochloride is sourced from PubChem (CID 175312121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).