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

C21H16F3N5O — CID 137425354

IUPACN,2-dimethyl-N-[4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide
SMILESCN(C(=O)c1ccnn1C)c1ccc(-c2ncc3cc(C(F)(F)F)ccc3n2)cc1
InChIInChI=1S/C21H16F3N5O/c1-28(20(30)18-9-10-26-29(18)2)16-6-3-13(4-7-16)19-25-12-14-11-15(21(22,23)24)5-8-17(14)27-19/h3-12H,1-2H3
InChIKeyHVPLMJIAWABGJH-UHFFFAOYSA-N
MW411.39 g/mol
LogP4.33
Rot. Bonds3

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

N,2-dimethyl-N-[4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide (PubChem CID 137425354) has the molecular formula C21H16F3N5O and a molecular weight of 411.39 g/mol. Its IUPAC name is N,2-dimethyl-N-[4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN,2-dimethyl-N-[4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide
PubChem CID137425354
Molecular FormulaC21H16F3N5O
Molecular Weight411.39 g/mol
Exact Mass411.13
IUPAC NameN,2-dimethyl-N-[4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide
SMILESCN(C(=O)c1ccnn1C)c1ccc(-c2ncc3cc(C(F)(F)F)ccc3n2)cc1
InChIInChI=1S/C21H16F3N5O/c1-28(20(30)18-9-10-26-29(18)2)16-6-3-13(4-7-16)19-25-12-14-11-15(21(22,23)24)5-8-17(14)27-19/h3-12H,1-2H3
InChIKeyHVPLMJIAWABGJH-UHFFFAOYSA-N
XLogP4.33
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 54.33
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-[4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide?
The IUPAC name of N,2-dimethyl-N-[4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide (CID 137425354) is N,2-dimethyl-N-[4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for N,2-dimethyl-N-[4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide?
The canonical SMILES for N,2-dimethyl-N-[4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide is CN(C(=O)c1ccnn1C)c1ccc(-c2ncc3cc(C(F)(F)F)ccc3n2)cc1.
What is the InChIKey of N,2-dimethyl-N-[4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide?
The InChIKey is HVPLMJIAWABGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O/c1-28(20(30)18-9-10-26-29(18)2)16-6-3-13(4-7-16)19-25-12-14-11-15(21(22,23)24)5-8-17(14)27-19/h3-12H,1-2H3.
What are the key properties of N,2-dimethyl-N-[4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide?
N,2-dimethyl-N-[4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide has a molecular weight of 411.39 g/mol, XLogP of 4.33, 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-[4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 137425354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).