2-(2,3-dihydro-1H-tetrazol-5-ylmethyl)-N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide

C23H20F3N9O — CID 142520430

IUPAC2-(2,3-dihydro-1H-tetrazol-5-ylmethyl)-N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide
SMILESCc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N(C)C(=O)c1ccnn1CC1=NNNN1
InChIInChI=1S/C23H20F3N9O/c1-13-9-14(21-27-11-15-10-16(23(24,25)26)4-5-17(15)29-21)3-6-18(13)34(2)22(36)19-7-8-28-35(19)12-20-30-32-33-31-20/h3-11,32-33H,12H2,1-2H3,(H,30,31)
InChIKeyKPLPJFAZPYUNMI-UHFFFAOYSA-N
MW495.47 g/mol
LogP3.02
Rot. Bonds5

About 2-(2,3-dihydro-1H-tetrazol-5-ylmethyl)-N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide

2-(2,3-dihydro-1H-tetrazol-5-ylmethyl)-N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide (PubChem CID 142520430) has the molecular formula C23H20F3N9O and a molecular weight of 495.47 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-tetrazol-5-ylmethyl)-N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-tetrazol-5-ylmethyl)-N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide
PubChem CID142520430
Molecular FormulaC23H20F3N9O
Molecular Weight495.47 g/mol
Exact Mass495.17
IUPAC Name2-(2,3-dihydro-1H-tetrazol-5-ylmethyl)-N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide
SMILESCc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N(C)C(=O)c1ccnn1CC1=NNNN1
InChIInChI=1S/C23H20F3N9O/c1-13-9-14(21-27-11-15-10-16(23(24,25)26)4-5-17(15)29-21)3-6-18(13)34(2)22(36)19-7-8-28-35(19)12-20-30-32-33-31-20/h3-11,32-33H,12H2,1-2H3,(H,30,31)
InChIKeyKPLPJFAZPYUNMI-UHFFFAOYSA-N
XLogP3.02
TPSA112.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.47
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-2H-triazole-4-carboxamide
CID 137425130
methyl-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]carbamic acid
CID 137425160
2-(2-hydroxyethyl)-N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinolin-2-yl]phenyl]pyrazole-3-carboxamide
CID 137425322
methyl 1-methyl-5-[methyl-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]carbamoyl]pyrazole-3-carboxylate
CID 137425297
N,2-dimethyl-N-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]pyrazole-3-carboxamide
CID 137425541
2-(2-amino-2-oxoethyl)-N-[4-(6,8-dimethylpyrido[3,2-d]pyrimidin-2-yl)-2-methylphenyl]-N-methylpyrazole-3-carboxamide
CID 157178490
2-(2-hydroxyethyl)-N-methyl-N-[2-methyl-4-[8-methyl-6-(trifluoromethyl)quinolin-2-yl]phenyl]pyrazole-3-carboxamide
CID 137425531
2-ethyl-N-[4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide
CID 150180276
2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]aniline
CID 137425224
1-(2-hydroxyethyl)-4-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-5-sulfonamide
CID 139392239
N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1H-pyrazole-5-carboxamide
CID 137434662
N-[2-fluoro-4-[8-methyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-N,2-dimethylpyrazole-3-carboxamide
CID 137434668

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-tetrazol-5-ylmethyl)-N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide?
The IUPAC name of 2-(2,3-dihydro-1H-tetrazol-5-ylmethyl)-N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide (CID 142520430) is 2-(2,3-dihydro-1H-tetrazol-5-ylmethyl)-N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-(2,3-dihydro-1H-tetrazol-5-ylmethyl)-N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 2-(2,3-dihydro-1H-tetrazol-5-ylmethyl)-N-methyl-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)c1ccnn1CC1=NNNN1.
What is the InChIKey of 2-(2,3-dihydro-1H-tetrazol-5-ylmethyl)-N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide?
The InChIKey is KPLPJFAZPYUNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N9O/c1-13-9-14(21-27-11-15-10-16(23(24,25)26)4-5-17(15)29-21)3-6-18(13)34(2)22(36)19-7-8-28-35(19)12-20-30-32-33-31-20/h3-11,32-33H,12H2,1-2H3,(H,30,31).
What are the key properties of 2-(2,3-dihydro-1H-tetrazol-5-ylmethyl)-N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide?
2-(2,3-dihydro-1H-tetrazol-5-ylmethyl)-N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide has a molecular weight of 495.47 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-tetrazol-5-ylmethyl)-N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 142520430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).