N,2-dimethyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide

C22H18F3N5O — CID 137425418

IUPACN,2-dimethyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide
SMILESCc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N(C)C(=O)c1ccnn1C
InChIInChI=1S/C22H18F3N5O/c1-13-10-14(4-7-18(13)29(2)21(31)19-8-9-27-30(19)3)20-26-12-15-11-16(22(23,24)25)5-6-17(15)28-20/h4-12H,1-3H3
InChIKeyOJJYSPCZJDBQKB-UHFFFAOYSA-N
MW425.41 g/mol
LogP4.63
Rot. Bonds3

About N,2-dimethyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide

N,2-dimethyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide (PubChem CID 137425418) has the molecular formula C22H18F3N5O and a molecular weight of 425.41 g/mol. Its IUPAC name is N,2-dimethyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN,2-dimethyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide
PubChem CID137425418
Molecular FormulaC22H18F3N5O
Molecular Weight425.41 g/mol
Exact Mass425.15
IUPAC NameN,2-dimethyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide
SMILESCc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N(C)C(=O)c1ccnn1C
InChIInChI=1S/C22H18F3N5O/c1-13-10-14(4-7-18(13)29(2)21(31)19-8-9-27-30(19)3)20-26-12-15-11-16(22(23,24)25)5-6-17(15)28-20/h4-12H,1-3H3
InChIKeyOJJYSPCZJDBQKB-UHFFFAOYSA-N
XLogP4.63
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide?
The IUPAC name of N,2-dimethyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide (CID 137425418) is N,2-dimethyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for N,2-dimethyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide?
The canonical SMILES for N,2-dimethyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide is Cc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N(C)C(=O)c1ccnn1C.
What is the InChIKey of N,2-dimethyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide?
The InChIKey is OJJYSPCZJDBQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O/c1-13-10-14(4-7-18(13)29(2)21(31)19-8-9-27-30(19)3)20-26-12-15-11-16(22(23,24)25)5-6-17(15)28-20/h4-12H,1-3H3.
What are the key properties of N,2-dimethyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide?
N,2-dimethyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide has a molecular weight of 425.41 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 137425418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).