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

C15H12ClF2N5O3 — CID 118576122

IUPAC1-[8-chloro-5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylcarbamic acid
SMILESCC(NC(=O)O)c1nc2c(Cl)ccc(C(F)F)c2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C15H12ClF2N5O3/c1-6(20-15(25)26)13-21-11-8(16)3-2-7(12(17)18)10(11)14(24)23(13)9-4-5-19-22-9/h2-6,12,20H,1H3,(H,19,22)(H,25,26)
InChIKeyMTDDNGMDEUIISQ-UHFFFAOYSA-N
MW383.74 g/mol
LogP3.03
Rot. Bonds4

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

1-[8-chloro-5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylcarbamic acid (PubChem CID 118576122) has the molecular formula C15H12ClF2N5O3 and a molecular weight of 383.74 g/mol. Its IUPAC name is 1-[8-chloro-5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylcarbamic acid.

Molecular Properties

Compound Name1-[8-chloro-5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylcarbamic acid
PubChem CID118576122
Molecular FormulaC15H12ClF2N5O3
Molecular Weight383.74 g/mol
Exact Mass383.06
IUPAC Name1-[8-chloro-5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylcarbamic acid
SMILESCC(NC(=O)O)c1nc2c(Cl)ccc(C(F)F)c2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C15H12ClF2N5O3/c1-6(20-15(25)26)13-21-11-8(16)3-2-7(12(17)18)10(11)14(24)23(13)9-4-5-19-22-9/h2-6,12,20H,1H3,(H,19,22)(H,25,26)
InChIKeyMTDDNGMDEUIISQ-UHFFFAOYSA-N
XLogP3.03
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.74
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[8-chloro-5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-aminoethyl)-8-chloro-5-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118575608
1-[5,8-difluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylcarbamic acid
CID 118576203
2,4-diamino-6-[1-[8-chloro-5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118575491
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
1-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]propylcarbamic acid
CID 118576305
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
1-[5-(difluoromethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 90233135
2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118575674
2-amino-4-[[(1S)-1-[8-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile
CID 118575702
2-amino-4-(difluoromethyl)-6-[1-[5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118575768
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
tert-butyl N-[1-[5,8-dichloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235571

Frequently Asked Questions

What is the IUPAC name of 1-[8-chloro-5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylcarbamic acid?
The IUPAC name of 1-[8-chloro-5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylcarbamic acid (CID 118576122) is 1-[8-chloro-5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylcarbamic acid.
What is the SMILES notation for 1-[8-chloro-5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylcarbamic acid?
The canonical SMILES for 1-[8-chloro-5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylcarbamic acid is CC(NC(=O)O)c1nc2c(Cl)ccc(C(F)F)c2c(=O)n1-c1ccn[nH]1.
What is the InChIKey of 1-[8-chloro-5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylcarbamic acid?
The InChIKey is MTDDNGMDEUIISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2N5O3/c1-6(20-15(25)26)13-21-11-8(16)3-2-7(12(17)18)10(11)14(24)23(13)9-4-5-19-22-9/h2-6,12,20H,1H3,(H,19,22)(H,25,26).
What are the key properties of 1-[8-chloro-5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylcarbamic acid?
1-[8-chloro-5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylcarbamic acid has a molecular weight of 383.74 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-chloro-5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylcarbamic acid is sourced from PubChem (CID 118576122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).