3-(2,2-difluoroethyl)-2-[1-(1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]quinazolin-4-one

C18H17F2N5O2 — CID 126950114

IUPAC3-(2,2-difluoroethyl)-2-[1-(1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]quinazolin-4-one
SMILESO=C(c1cn[nH]c1)N1CCCC1c1nc2ccccc2c(=O)n1CC(F)F
InChIInChI=1S/C18H17F2N5O2/c19-15(20)10-25-16(23-13-5-2-1-4-12(13)18(25)27)14-6-3-7-24(14)17(26)11-8-21-22-9-11/h1-2,4-5,8-9,14-15H,3,6-7,10H2,(H,21,22)
InChIKeyKKHNBGUJUFLEBO-UHFFFAOYSA-N
MW373.36 g/mol
LogP2.36
Rot. Bonds4

About 3-(2,2-difluoroethyl)-2-[1-(1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]quinazolin-4-one

3-(2,2-difluoroethyl)-2-[1-(1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]quinazolin-4-one (PubChem CID 126950114) has the molecular formula C18H17F2N5O2 and a molecular weight of 373.36 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-2-[1-(1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-2-[1-(1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]quinazolin-4-one
PubChem CID126950114
Molecular FormulaC18H17F2N5O2
Molecular Weight373.36 g/mol
Exact Mass373.14
IUPAC Name3-(2,2-difluoroethyl)-2-[1-(1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]quinazolin-4-one
SMILESO=C(c1cn[nH]c1)N1CCCC1c1nc2ccccc2c(=O)n1CC(F)F
InChIInChI=1S/C18H17F2N5O2/c19-15(20)10-25-16(23-13-5-2-1-4-12(13)18(25)27)14-6-3-7-24(14)17(26)11-8-21-22-9-11/h1-2,4-5,8-9,14-15H,3,6-7,10H2,(H,21,22)
InChIKeyKKHNBGUJUFLEBO-UHFFFAOYSA-N
XLogP2.36
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-cyclopentylpyrrolidin-2-yl)-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126950162
2-[1-(1H-indole-6-carbonyl)pyrrolidin-2-yl]-3-(2-methoxyethyl)quinazolin-4-one
CID 126951131
2-[1-(cyclopentanecarbonyl)pyrrolidin-2-yl]-3-(2-hydroxyethyl)quinazolin-4-one
CID 126950695
3-(2,2-difluoroethyl)-2-(1-pyrazin-2-ylpyrrolidin-2-yl)quinazolin-4-one
CID 126950143
2-[1-[(2-cyclobutylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126950251
3-(2-hydroxyethyl)-2-[1-(pyrimidine-2-carbonyl)pyrrolidin-2-yl]quinazolin-4-one
CID 126950746
3-(2,2-difluoroethyl)-2-[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one
CID 126950318
3-(2,2-difluoroethyl)-2-[1-(1,4-dioxepan-6-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one
CID 126950337
3-(2,2-difluoroethyl)-2-[1-(1,2-oxazol-4-ylsulfonyl)pyrrolidin-2-yl]quinazolin-4-one
CID 126950211
3-(2-methoxyethyl)-2-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-2-yl]quinazolin-4-one
CID 126951136
2-[1-(6-oxo-1H-pyrimidine-4-carbonyl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 137209711
3-methyl-5-[2-[4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrrolidine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 126950447

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-2-[1-(1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]quinazolin-4-one?
The IUPAC name of 3-(2,2-difluoroethyl)-2-[1-(1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]quinazolin-4-one (CID 126950114) is 3-(2,2-difluoroethyl)-2-[1-(1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]quinazolin-4-one.
What is the SMILES notation for 3-(2,2-difluoroethyl)-2-[1-(1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]quinazolin-4-one?
The canonical SMILES for 3-(2,2-difluoroethyl)-2-[1-(1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]quinazolin-4-one is O=C(c1cn[nH]c1)N1CCCC1c1nc2ccccc2c(=O)n1CC(F)F.
What is the InChIKey of 3-(2,2-difluoroethyl)-2-[1-(1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]quinazolin-4-one?
The InChIKey is KKHNBGUJUFLEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5O2/c19-15(20)10-25-16(23-13-5-2-1-4-12(13)18(25)27)14-6-3-7-24(14)17(26)11-8-21-22-9-11/h1-2,4-5,8-9,14-15H,3,6-7,10H2,(H,21,22).
What are the key properties of 3-(2,2-difluoroethyl)-2-[1-(1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]quinazolin-4-one?
3-(2,2-difluoroethyl)-2-[1-(1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]quinazolin-4-one has a molecular weight of 373.36 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-2-[1-(1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]quinazolin-4-one is sourced from PubChem (CID 126950114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).