1-[5,8-difluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylcarbamic acid

C14H11F2N5O3 — CID 118576203

IUPAC1-[5,8-difluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylcarbamic acid
SMILESCC(NC(=O)O)c1nc2c(F)ccc(F)c2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C14H11F2N5O3/c1-6(18-14(23)24)12-19-11-8(16)3-2-7(15)10(11)13(22)21(12)9-4-5-17-20-9/h2-6,18H,1H3,(H,17,20)(H,23,24)
InChIKeyOSGWIUFBUFWWGA-UHFFFAOYSA-N
MW335.27 g/mol
LogP1.72
Rot. Bonds3

About 1-[5,8-difluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylcarbamic acid

1-[5,8-difluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylcarbamic acid (PubChem CID 118576203) has the molecular formula C14H11F2N5O3 and a molecular weight of 335.27 g/mol. Its IUPAC name is 1-[5,8-difluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylcarbamic acid.

Molecular Properties

Compound Name1-[5,8-difluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylcarbamic acid
PubChem CID118576203
Molecular FormulaC14H11F2N5O3
Molecular Weight335.27 g/mol
Exact Mass335.08
IUPAC Name1-[5,8-difluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylcarbamic acid
SMILESCC(NC(=O)O)c1nc2c(F)ccc(F)c2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C14H11F2N5O3/c1-6(18-14(23)24)12-19-11-8(16)3-2-7(15)10(11)13(22)21(12)9-4-5-17-20-9/h2-6,18H,1H3,(H,17,20)(H,23,24)
InChIKeyOSGWIUFBUFWWGA-UHFFFAOYSA-N
XLogP1.72
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[8-chloro-5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylcarbamic acid
CID 118576122
3,5-diamino-6-chloro-N-[(1S)-1-[5-chloro-8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]pyrazine-2-carboxamide
CID 118576281
[cyclopropyl-[8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]methyl]carbamic acid
CID 118575953
1-[5-(3-amino-3-oxopropyl)-3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 118677855
tert-butyl N-[1-(5,8-difluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate
CID 90232844
2-amino-4-[[(1S)-1-[5-chloro-8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile
CID 118575420
2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-5-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118576214
1-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]propylcarbamic acid
CID 118576305
2-(1-aminoethyl)-5,7-difluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118575704
2-(1-aminoethyl)-8-chloro-5-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118575608
2-[1-[[2-amino-5-chloro-6-(difluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118576071
1-[5-chloro-8-fluoro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 139556694

Frequently Asked Questions

What is the IUPAC name of 1-[5,8-difluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylcarbamic acid?
The IUPAC name of 1-[5,8-difluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylcarbamic acid (CID 118576203) is 1-[5,8-difluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylcarbamic acid.
What is the SMILES notation for 1-[5,8-difluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylcarbamic acid?
The canonical SMILES for 1-[5,8-difluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylcarbamic acid is CC(NC(=O)O)c1nc2c(F)ccc(F)c2c(=O)n1-c1ccn[nH]1.
What is the InChIKey of 1-[5,8-difluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylcarbamic acid?
The InChIKey is OSGWIUFBUFWWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N5O3/c1-6(18-14(23)24)12-19-11-8(16)3-2-7(15)10(11)13(22)21(12)9-4-5-17-20-9/h2-6,18H,1H3,(H,17,20)(H,23,24).
What are the key properties of 1-[5,8-difluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylcarbamic acid?
1-[5,8-difluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylcarbamic acid has a molecular weight of 335.27 g/mol, XLogP of 1.72, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,8-difluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylcarbamic acid is sourced from PubChem (CID 118576203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).