N-[3-[[4-(2-amino-2-methylpropoxy)phenyl]-hydroxymethyl]phenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C29H26F3N5O3 — CID 146207196

IUPACN-[3-[[4-(2-amino-2-methylpropoxy)phenyl]-hydroxymethyl]phenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(C)(N)COc1ccc(C(O)c2cccc(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(C#N)c3)c2)cc1
InChIInChI=1S/C29H26F3N5O3/c1-28(2,34)17-40-23-11-9-19(10-12-23)26(38)20-6-4-7-21(14-20)35-27(39)24-15-25(29(30,31)32)36-37(24)22-8-3-5-18(13-22)16-33/h3-15,26,38H,17,34H2,1-2H3,(H,35,39)
InChIKeySXWNRQFXSZJYTR-UHFFFAOYSA-N
MW549.55 g/mol
LogP5.21
Rot. Bonds8

About N-[3-[[4-(2-amino-2-methylpropoxy)phenyl]-hydroxymethyl]phenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[3-[[4-(2-amino-2-methylpropoxy)phenyl]-hydroxymethyl]phenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 146207196) has the molecular formula C29H26F3N5O3 and a molecular weight of 549.55 g/mol. Its IUPAC name is N-[3-[[4-(2-amino-2-methylpropoxy)phenyl]-hydroxymethyl]phenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-(2-amino-2-methylpropoxy)phenyl]-hydroxymethyl]phenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID146207196
Molecular FormulaC29H26F3N5O3
Molecular Weight549.55 g/mol
Exact Mass549.20
IUPAC NameN-[3-[[4-(2-amino-2-methylpropoxy)phenyl]-hydroxymethyl]phenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(C)(N)COc1ccc(C(O)c2cccc(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(C#N)c3)c2)cc1
InChIInChI=1S/C29H26F3N5O3/c1-28(2,34)17-40-23-11-9-19(10-12-23)26(38)20-6-4-7-21(14-20)35-27(39)24-15-25(29(30,31)32)36-37(24)22-8-3-5-18(13-22)16-33/h3-15,26,38H,17,34H2,1-2H3,(H,35,39)
InChIKeySXWNRQFXSZJYTR-UHFFFAOYSA-N
XLogP5.21
TPSA126.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.55
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-cyanophenyl)-N-[3-[hydroxy-[4-[(4-hydroxycyclohexyl)amino]phenyl]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 138722269
N-[3-[[5-[2-(aminomethyl)cyclopropyl]-1,3-thiazol-2-yl]-hydroxymethyl]phenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 146207262
1-(3-cyanophenyl)-N-[5-[(3-cyanophenyl)-hydroxymethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118356168
1-(3-cyanophenyl)-N-[3-(1-phenylpentyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118356240
1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665771
1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118356201
1-(3-cyanophenyl)-N-[2-fluoro-5-(1-phenylethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 155107461
1-(3-cyanophenyl)-N-[3-[[cyclopropyl(methyl)amino]-(4-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665710
1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(4-propoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 135323276
1-(3-cyanophenyl)-N-(ethylaminomethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 146536076
N-(3-benzoyl-5-fluorophenyl)-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665864
1-(3-cyanophenyl)-N-[3-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665705

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(2-amino-2-methylpropoxy)phenyl]-hydroxymethyl]phenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[3-[[4-(2-amino-2-methylpropoxy)phenyl]-hydroxymethyl]phenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 146207196) is N-[3-[[4-(2-amino-2-methylpropoxy)phenyl]-hydroxymethyl]phenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[3-[[4-(2-amino-2-methylpropoxy)phenyl]-hydroxymethyl]phenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[3-[[4-(2-amino-2-methylpropoxy)phenyl]-hydroxymethyl]phenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is CC(C)(N)COc1ccc(C(O)c2cccc(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(C#N)c3)c2)cc1.
What is the InChIKey of N-[3-[[4-(2-amino-2-methylpropoxy)phenyl]-hydroxymethyl]phenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is SXWNRQFXSZJYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O3/c1-28(2,34)17-40-23-11-9-19(10-12-23)26(38)20-6-4-7-21(14-20)35-27(39)24-15-25(29(30,31)32)36-37(24)22-8-3-5-18(13-22)16-33/h3-15,26,38H,17,34H2,1-2H3,(H,35,39).
What are the key properties of N-[3-[[4-(2-amino-2-methylpropoxy)phenyl]-hydroxymethyl]phenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[3-[[4-(2-amino-2-methylpropoxy)phenyl]-hydroxymethyl]phenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 549.55 g/mol, XLogP of 5.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(2-amino-2-methylpropoxy)phenyl]-hydroxymethyl]phenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 146207196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).