[1-[7-(3-methylphenyl)-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate

C19H14N4O4 — CID 136950228

IUPAC[1-[7-(3-methylphenyl)-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate
SMILESCc1cccc(-c2ccc3c(=O)[nH]c(-n4cc(OC(=O)O)cn4)nc3c2)c1
InChIInChI=1S/C19H14N4O4/c1-11-3-2-4-12(7-11)13-5-6-15-16(8-13)21-18(22-17(15)24)23-10-14(9-20-23)27-19(25)26/h2-10H,1H3,(H,25,26)(H,21,22,24)
InChIKeyIMORKRMJYIAGNW-UHFFFAOYSA-N
MW362.35 g/mol
LogP3.14
Rot. Bonds3

About [1-[7-(3-methylphenyl)-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate

[1-[7-(3-methylphenyl)-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate (PubChem CID 136950228) has the molecular formula C19H14N4O4 and a molecular weight of 362.35 g/mol. Its IUPAC name is [1-[7-(3-methylphenyl)-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[7-(3-methylphenyl)-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate
PubChem CID136950228
Molecular FormulaC19H14N4O4
Molecular Weight362.35 g/mol
Exact Mass362.10
IUPAC Name[1-[7-(3-methylphenyl)-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate
SMILESCc1cccc(-c2ccc3c(=O)[nH]c(-n4cc(OC(=O)O)cn4)nc3c2)c1
InChIInChI=1S/C19H14N4O4/c1-11-3-2-4-12(7-11)13-5-6-15-16(8-13)21-18(22-17(15)24)23-10-14(9-20-23)27-19(25)26/h2-10H,1H3,(H,25,26)(H,21,22,24)
InChIKeyIMORKRMJYIAGNW-UHFFFAOYSA-N
XLogP3.14
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(6-tert-butyl-4-oxo-3H-quinazolin-2-yl)pyrazol-4-yl] hydrogen carbonate
CID 136950168
[1-[6-(2,3-dichlorophenoxy)-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate
CID 136950174
[1-(4-oxo-8-phenoxy-3H-quinazolin-2-yl)pyrazol-4-yl] hydrogen carbonate
CID 136950318
2-(4-methoxypyrazol-1-yl)-3H-quinazolin-4-one
CID 135782154
1-[4-oxo-6-(3-phenylphenoxy)-3H-quinazolin-2-yl]pyrazole-4-carboxylic acid
CID 135895281
[1-[7-chloro-4-oxo-6-(trifluoromethylsulfinyl)-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate
CID 136950271
[1-[6-(2,5-dichlorophenoxy)-7-fluoro-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate
CID 136950238
[1-[6-chloro-5-[(4-methylphenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate
CID 90329367
1-[1-[(1S)-1-(3-methylphenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane
CID 158534357
[1-(3-methoxyphenyl)pyrazol-4-yl] hydrogen carbonate
CID 117230396
1-(7-chloro-6-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid
CID 142764582
7-phenoxy-2-pyrazol-1-yl-3H-quinazolin-4-one
CID 136641811

Frequently Asked Questions

What is the IUPAC name of [1-[7-(3-methylphenyl)-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate?
The IUPAC name of [1-[7-(3-methylphenyl)-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate (CID 136950228) is [1-[7-(3-methylphenyl)-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate.
What is the SMILES notation for [1-[7-(3-methylphenyl)-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate?
The canonical SMILES for [1-[7-(3-methylphenyl)-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate is Cc1cccc(-c2ccc3c(=O)[nH]c(-n4cc(OC(=O)O)cn4)nc3c2)c1.
What is the InChIKey of [1-[7-(3-methylphenyl)-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate?
The InChIKey is IMORKRMJYIAGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O4/c1-11-3-2-4-12(7-11)13-5-6-15-16(8-13)21-18(22-17(15)24)23-10-14(9-20-23)27-19(25)26/h2-10H,1H3,(H,25,26)(H,21,22,24).
What are the key properties of [1-[7-(3-methylphenyl)-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate?
[1-[7-(3-methylphenyl)-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate has a molecular weight of 362.35 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[7-(3-methylphenyl)-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate is sourced from PubChem (CID 136950228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).