2-ethyl-4-methylidene-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)quinazoline

C15H13F3N4 — CID 139564629

IUPAC2-ethyl-4-methylidene-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)quinazoline
SMILESC=C1c2c(cccc2C(F)(F)F)N=C(CC)N1c1cn[nH]c1
InChIInChI=1S/C15H13F3N4/c1-3-13-21-12-6-4-5-11(15(16,17)18)14(12)9(2)22(13)10-7-19-20-8-10/h4-8H,2-3H2,1H3,(H,19,20)
InChIKeyOBTSNOIGPMWOJE-UHFFFAOYSA-N
MW306.29 g/mol
LogP4.36
Rot. Bonds2

About 2-ethyl-4-methylidene-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)quinazoline

2-ethyl-4-methylidene-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)quinazoline (PubChem CID 139564629) has the molecular formula C15H13F3N4 and a molecular weight of 306.29 g/mol. Its IUPAC name is 2-ethyl-4-methylidene-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)quinazoline.

Molecular Properties

Compound Name2-ethyl-4-methylidene-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)quinazoline
PubChem CID139564629
Molecular FormulaC15H13F3N4
Molecular Weight306.29 g/mol
Exact Mass306.11
IUPAC Name2-ethyl-4-methylidene-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)quinazoline
SMILESC=C1c2c(cccc2C(F)(F)F)N=C(CC)N1c1cn[nH]c1
InChIInChI=1S/C15H13F3N4/c1-3-13-21-12-6-4-5-11(15(16,17)18)14(12)9(2)22(13)10-7-19-20-8-10/h4-8H,2-3H2,1H3,(H,19,20)
InChIKeyOBTSNOIGPMWOJE-UHFFFAOYSA-N
XLogP4.36
TPSA44.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1H-pyrazol-5-yl)aniline
CID 22493258
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1H-pyrazol-4-yl)aniline
CID 22493365
N-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-4-amine
CID 43540124
1-(1H-pyrazol-4-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 69494838
2-[(1S)-1-aminoethyl]-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)quinazolin-4-one
CID 118575366
2-(1-aminoethyl)-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)quinazolin-4-one
CID 118575368
2-[(1S)-1-aminoethyl]-5-(difluoromethyl)-3-(1H-pyrazol-4-yl)quinazolin-4-one
CID 118575930
2-(1-aminoethyl)-5-(difluoromethyl)-3-(1H-pyrazol-4-yl)quinazolin-4-one
CID 118575933
[6-butyl-5-(2,6-difluorophenyl)-1H-pyrazolo[4,5-d][1,3]diazepin-8-yl]methanimine
CID 163302680
5-[2-(Trifluoromethyl)phenyl]-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043206
9-Fluoro-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043230
5-(2-Fluoro-6-methylphenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043247

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methylidene-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)quinazoline?
The IUPAC name of 2-ethyl-4-methylidene-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)quinazoline (CID 139564629) is 2-ethyl-4-methylidene-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)quinazoline.
What is the SMILES notation for 2-ethyl-4-methylidene-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)quinazoline?
The canonical SMILES for 2-ethyl-4-methylidene-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)quinazoline is C=C1c2c(cccc2C(F)(F)F)N=C(CC)N1c1cn[nH]c1.
What is the InChIKey of 2-ethyl-4-methylidene-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)quinazoline?
The InChIKey is OBTSNOIGPMWOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4/c1-3-13-21-12-6-4-5-11(15(16,17)18)14(12)9(2)22(13)10-7-19-20-8-10/h4-8H,2-3H2,1H3,(H,19,20).
What are the key properties of 2-ethyl-4-methylidene-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)quinazoline?
2-ethyl-4-methylidene-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)quinazoline has a molecular weight of 306.29 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methylidene-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)quinazoline is sourced from PubChem (CID 139564629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).