7-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-[(3-fluoro-5-methoxyphenyl)methyl]-2H-quinazoline

C20H17F3N4O — CID 175763738

IUPAC7-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-[(3-fluoro-5-methoxyphenyl)methyl]-2H-quinazoline
SMILESCOc1cc(F)cc(CN2C=c3ccc(-c4cn[nH]c4C(F)F)cc3=NC2)c1
InChIInChI=1S/C20H17F3N4O/c1-28-16-5-12(4-15(21)7-16)9-27-10-14-3-2-13(6-18(14)24-11-27)17-8-25-26-19(17)20(22)23/h2-8,10,20H,9,11H2,1H3,(H,25,26)
InChIKeyRXRYUUUKHXVNAE-UHFFFAOYSA-N
MW386.38 g/mol
LogP2.99
Rot. Bonds5

About 7-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-[(3-fluoro-5-methoxyphenyl)methyl]-2H-quinazoline

7-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-[(3-fluoro-5-methoxyphenyl)methyl]-2H-quinazoline (PubChem CID 175763738) has the molecular formula C20H17F3N4O and a molecular weight of 386.38 g/mol. Its IUPAC name is 7-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-[(3-fluoro-5-methoxyphenyl)methyl]-2H-quinazoline.

Molecular Properties

Compound Name7-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-[(3-fluoro-5-methoxyphenyl)methyl]-2H-quinazoline
PubChem CID175763738
Molecular FormulaC20H17F3N4O
Molecular Weight386.38 g/mol
Exact Mass386.14
IUPAC Name7-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-[(3-fluoro-5-methoxyphenyl)methyl]-2H-quinazoline
SMILESCOc1cc(F)cc(CN2C=c3ccc(-c4cn[nH]c4C(F)F)cc3=NC2)c1
InChIInChI=1S/C20H17F3N4O/c1-28-16-5-12(4-15(21)7-16)9-27-10-14-3-2-13(6-18(14)24-11-27)17-8-25-26-19(17)20(22)23/h2-8,10,20H,9,11H2,1H3,(H,25,26)
InChIKeyRXRYUUUKHXVNAE-UHFFFAOYSA-N
XLogP2.99
TPSA53.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-[(3-fluoro-5-methoxyphenyl)methyl]-2H-quinazoline?
The IUPAC name of 7-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-[(3-fluoro-5-methoxyphenyl)methyl]-2H-quinazoline (CID 175763738) is 7-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-[(3-fluoro-5-methoxyphenyl)methyl]-2H-quinazoline.
What is the SMILES notation for 7-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-[(3-fluoro-5-methoxyphenyl)methyl]-2H-quinazoline?
The canonical SMILES for 7-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-[(3-fluoro-5-methoxyphenyl)methyl]-2H-quinazoline is COc1cc(F)cc(CN2C=c3ccc(-c4cn[nH]c4C(F)F)cc3=NC2)c1.
What is the InChIKey of 7-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-[(3-fluoro-5-methoxyphenyl)methyl]-2H-quinazoline?
The InChIKey is RXRYUUUKHXVNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O/c1-28-16-5-12(4-15(21)7-16)9-27-10-14-3-2-13(6-18(14)24-11-27)17-8-25-26-19(17)20(22)23/h2-8,10,20H,9,11H2,1H3,(H,25,26).
What are the key properties of 7-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-[(3-fluoro-5-methoxyphenyl)methyl]-2H-quinazoline?
7-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-[(3-fluoro-5-methoxyphenyl)methyl]-2H-quinazoline has a molecular weight of 386.38 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-[(3-fluoro-5-methoxyphenyl)methyl]-2H-quinazoline is sourced from PubChem (CID 175763738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).