2-propan-2-yl-8-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid

C16H15F3N4O3 — CID 136962285

IUPAC2-propan-2-yl-8-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
SMILESCC(C)c1nc2c(-c3cn[nH]c3)cccc2c(=O)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H14N4O.C2HF3O2/c1-8(2)13-17-12-10(9-6-15-16-7-9)4-3-5-11(12)14(19)18-13;3-2(4,5)1(6)7/h3-8H,1-2H3,(H,15,16)(H,17,18,19);(H,6,7)
InChIKeyPMGSMTNYCODXCU-UHFFFAOYSA-N
MW368.32 g/mol
LogP3.07
Rot. Bonds2

About 2-propan-2-yl-8-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid

2-propan-2-yl-8-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 136962285) has the molecular formula C16H15F3N4O3 and a molecular weight of 368.32 g/mol. Its IUPAC name is 2-propan-2-yl-8-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-propan-2-yl-8-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
PubChem CID136962285
Molecular FormulaC16H15F3N4O3
Molecular Weight368.32 g/mol
Exact Mass368.11
IUPAC Name2-propan-2-yl-8-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
SMILESCC(C)c1nc2c(-c3cn[nH]c3)cccc2c(=O)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H14N4O.C2HF3O2/c1-8(2)13-17-12-10(9-6-15-16-7-9)4-3-5-11(12)14(19)18-13;3-2(4,5)1(6)7/h3-8H,1-2H3,(H,15,16)(H,17,18,19);(H,6,7)
InChIKeyPMGSMTNYCODXCU-UHFFFAOYSA-N
XLogP3.07
TPSA111.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-6-(1H-pyrazol-4-yl)quinazolin-4(3H)-one
CID 154815729
2-[(3S,4R)-4-phenylpyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
CID 136218660
2-methyl-3-{[(E)-(3-phenyl-1H-pyrazol-4-yl)methylidene]amino}quinazolin-4(3H)-one
CID 135628194
2-[(1R)-1-amino-2-[3-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
CID 135894301
2-[(1S)-1-amino-2-(4-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
CID 135894362
2-cyclopropyl-6-(1H-pyrazol-4-yl)quinazolin-4(3H)-one
CID 136030688
2-[(1R)-1-amino-2-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
CID 136240946
2-[(1R)-1-amino-2-(3,4-difluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
CID 136241013
2-[(1S)-1-amino-2-phenylethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
CID 136241014
2-[(1R)-1-amino-2-(4-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
CID 136252259
3-benzyl-8-fluoro-6-(1H-pyrazol-4-yl)quinazolin-4-one
CID 155594053
3-benzyl-7-fluoro-6-(1H-pyrazol-4-yl)quinazolin-4-one
CID 155594106

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-8-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-propan-2-yl-8-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid (CID 136962285) is 2-propan-2-yl-8-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-propan-2-yl-8-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-propan-2-yl-8-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid is CC(C)c1nc2c(-c3cn[nH]c3)cccc2c(=O)[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-propan-2-yl-8-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is PMGSMTNYCODXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O.C2HF3O2/c1-8(2)13-17-12-10(9-6-15-16-7-9)4-3-5-11(12)14(19)18-13;3-2(4,5)1(6)7/h3-8H,1-2H3,(H,15,16)(H,17,18,19);(H,6,7).
What are the key properties of 2-propan-2-yl-8-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
2-propan-2-yl-8-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 368.32 g/mol, XLogP of 3.07, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-8-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 136962285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).