N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-(3-fluorophenyl)-N-propylpyrazole-3-carboxamide

C22H19ClFN5O2 — CID 135992669

IUPACN-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-(3-fluorophenyl)-N-propylpyrazole-3-carboxamide
SMILESCCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccn(-c2cccc(F)c2)n1
InChIInChI=1S/C22H19ClFN5O2/c1-2-9-28(13-20-25-19-11-14(23)6-7-17(19)21(30)26-20)22(31)18-8-10-29(27-18)16-5-3-4-15(24)12-16/h3-8,10-12H,2,9,13H2,1H3,(H,25,26,30)
InChIKeyLCEQKJWUKUMXRX-UHFFFAOYSA-N
MW439.88 g/mol
LogP3.95
Rot. Bonds6

About N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-(3-fluorophenyl)-N-propylpyrazole-3-carboxamide

N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-(3-fluorophenyl)-N-propylpyrazole-3-carboxamide (PubChem CID 135992669) has the molecular formula C22H19ClFN5O2 and a molecular weight of 439.88 g/mol. Its IUPAC name is N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-(3-fluorophenyl)-N-propylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-(3-fluorophenyl)-N-propylpyrazole-3-carboxamide
PubChem CID135992669
Molecular FormulaC22H19ClFN5O2
Molecular Weight439.88 g/mol
Exact Mass439.12
IUPAC NameN-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-(3-fluorophenyl)-N-propylpyrazole-3-carboxamide
SMILESCCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccn(-c2cccc(F)c2)n1
InChIInChI=1S/C22H19ClFN5O2/c1-2-9-28(13-20-25-19-11-14(23)6-7-17(19)21(30)26-20)22(31)18-8-10-29(27-18)16-5-3-4-15(24)12-16/h3-8,10-12H,2,9,13H2,1H3,(H,25,26,30)
InChIKeyLCEQKJWUKUMXRX-UHFFFAOYSA-N
XLogP3.95
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(4-fluorophenyl)sulfanyl-N-propylacetamide
CID 135848582
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-fluorophenyl)-2-methylsulfanyl-N-propylimidazole-4-carboxamide
CID 135768693
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-methyl-N-propylfuran-2-carboxamide
CID 135904299
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3,5-dimethoxy-4-methyl-N-propylbenzamide
CID 135962428
3-chloro-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyl-1-benzothiophene-2-carboxamide
CID 135888519
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3,5-dimethyl-N-propyl-1,2-oxazole-4-carboxamide
CID 135583708
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(methylamino)-N-propylacetamide;hydrochloride
CID 137131264
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-(4-fluorophenyl)propanamide
CID 135888041
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-naphthalen-2-yl-N-propylacetamide
CID 135962407
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-4-(4-ethylphenyl)-4-oxo-N-propylbutanamide
CID 135962404
(E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(5-methylthiophen-2-yl)-N-propylprop-2-enamide
CID 135579923
N-[4-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-propylamino]-4-oxobutyl]benzamide
CID 137294577

Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-(3-fluorophenyl)-N-propylpyrazole-3-carboxamide?
The IUPAC name of N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-(3-fluorophenyl)-N-propylpyrazole-3-carboxamide (CID 135992669) is N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-(3-fluorophenyl)-N-propylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-(3-fluorophenyl)-N-propylpyrazole-3-carboxamide?
The canonical SMILES for N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-(3-fluorophenyl)-N-propylpyrazole-3-carboxamide is CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccn(-c2cccc(F)c2)n1.
What is the InChIKey of N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-(3-fluorophenyl)-N-propylpyrazole-3-carboxamide?
The InChIKey is LCEQKJWUKUMXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5O2/c1-2-9-28(13-20-25-19-11-14(23)6-7-17(19)21(30)26-20)22(31)18-8-10-29(27-18)16-5-3-4-15(24)12-16/h3-8,10-12H,2,9,13H2,1H3,(H,25,26,30).
What are the key properties of N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-(3-fluorophenyl)-N-propylpyrazole-3-carboxamide?
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-(3-fluorophenyl)-N-propylpyrazole-3-carboxamide has a molecular weight of 439.88 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-(3-fluorophenyl)-N-propylpyrazole-3-carboxamide is sourced from PubChem (CID 135992669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).