1-[4-oxo-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)quinazolin-2-yl]ethylcarbamic acid

C15H12F3N5O3 — CID 118575317

IUPAC1-[4-oxo-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)quinazolin-2-yl]ethylcarbamic acid
SMILESCC(NC(=O)O)c1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C15H12F3N5O3/c1-7(20-14(25)26)12-21-9-4-2-3-8(15(16,17)18)11(9)13(24)23(12)10-5-6-19-22-10/h2-7,20H,1H3,(H,19,22)(H,25,26)
InChIKeyHPBZCGAUVRTHSH-UHFFFAOYSA-N
MW367.29 g/mol
LogP2.46
Rot. Bonds3

About 1-[4-oxo-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)quinazolin-2-yl]ethylcarbamic acid

1-[4-oxo-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)quinazolin-2-yl]ethylcarbamic acid (PubChem CID 118575317) has the molecular formula C15H12F3N5O3 and a molecular weight of 367.29 g/mol. Its IUPAC name is 1-[4-oxo-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)quinazolin-2-yl]ethylcarbamic acid.

Molecular Properties

Compound Name1-[4-oxo-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)quinazolin-2-yl]ethylcarbamic acid
PubChem CID118575317
Molecular FormulaC15H12F3N5O3
Molecular Weight367.29 g/mol
Exact Mass367.09
IUPAC Name1-[4-oxo-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)quinazolin-2-yl]ethylcarbamic acid
SMILESCC(NC(=O)O)c1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C15H12F3N5O3/c1-7(20-14(25)26)12-21-9-4-2-3-8(15(16,17)18)11(9)13(24)23(12)10-5-6-19-22-10/h2-7,20H,1H3,(H,19,22)(H,25,26)
InChIKeyHPBZCGAUVRTHSH-UHFFFAOYSA-N
XLogP2.46
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-oxo-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)quinazolin-2-yl]ethylcarbamic acid?
The IUPAC name of 1-[4-oxo-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)quinazolin-2-yl]ethylcarbamic acid (CID 118575317) is 1-[4-oxo-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)quinazolin-2-yl]ethylcarbamic acid.
What is the SMILES notation for 1-[4-oxo-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)quinazolin-2-yl]ethylcarbamic acid?
The canonical SMILES for 1-[4-oxo-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)quinazolin-2-yl]ethylcarbamic acid is CC(NC(=O)O)c1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccn[nH]1.
What is the InChIKey of 1-[4-oxo-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)quinazolin-2-yl]ethylcarbamic acid?
The InChIKey is HPBZCGAUVRTHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N5O3/c1-7(20-14(25)26)12-21-9-4-2-3-8(15(16,17)18)11(9)13(24)23(12)10-5-6-19-22-10/h2-7,20H,1H3,(H,19,22)(H,25,26).
What are the key properties of 1-[4-oxo-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)quinazolin-2-yl]ethylcarbamic acid?
1-[4-oxo-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)quinazolin-2-yl]ethylcarbamic acid has a molecular weight of 367.29 g/mol, XLogP of 2.46, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-oxo-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)quinazolin-2-yl]ethylcarbamic acid is sourced from PubChem (CID 118575317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).