N-[2,5-bis(phenylmethoxy)phenyl]-1-(3-cyanophenyl)-4-(hydroxymethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C33H25F3N4O4 — CID 175773766

IUPACN-[2,5-bis(phenylmethoxy)phenyl]-1-(3-cyanophenyl)-4-(hydroxymethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESN#Cc1cccc(-n2nc(C(F)(F)F)c(CO)c2C(=O)Nc2cc(OCc3ccccc3)ccc2OCc2ccccc2)c1
InChIInChI=1S/C33H25F3N4O4/c34-33(35,36)31-27(19-41)30(40(39-31)25-13-7-12-24(16-25)18-37)32(42)38-28-17-26(43-20-22-8-3-1-4-9-22)14-15-29(28)44-21-23-10-5-2-6-11-23/h1-17,41H,19-21H2,(H,38,42)
InChIKeyXTKXFLKIGBSVBA-UHFFFAOYSA-N
MW598.58 g/mol
LogP6.67
Rot. Bonds10

About N-[2,5-bis(phenylmethoxy)phenyl]-1-(3-cyanophenyl)-4-(hydroxymethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[2,5-bis(phenylmethoxy)phenyl]-1-(3-cyanophenyl)-4-(hydroxymethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 175773766) has the molecular formula C33H25F3N4O4 and a molecular weight of 598.58 g/mol. Its IUPAC name is N-[2,5-bis(phenylmethoxy)phenyl]-1-(3-cyanophenyl)-4-(hydroxymethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2,5-bis(phenylmethoxy)phenyl]-1-(3-cyanophenyl)-4-(hydroxymethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID175773766
Molecular FormulaC33H25F3N4O4
Molecular Weight598.58 g/mol
Exact Mass598.18
IUPAC NameN-[2,5-bis(phenylmethoxy)phenyl]-1-(3-cyanophenyl)-4-(hydroxymethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESN#Cc1cccc(-n2nc(C(F)(F)F)c(CO)c2C(=O)Nc2cc(OCc3ccccc3)ccc2OCc2ccccc2)c1
InChIInChI=1S/C33H25F3N4O4/c34-33(35,36)31-27(19-41)30(40(39-31)25-13-7-12-24(16-25)18-37)32(42)38-28-17-26(43-20-22-8-3-1-4-9-22)14-15-29(28)44-21-23-10-5-2-6-11-23/h1-17,41H,19-21H2,(H,38,42)
InChIKeyXTKXFLKIGBSVBA-UHFFFAOYSA-N
XLogP6.67
TPSA109.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.58
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-cyanophenyl)-4-methoxy-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 18549577
3-cyano-N-(2,5-diethoxyphenyl)benzamide
CID 29455083
3-[(4-cyanophenoxy)methyl]-N-(4-methyl-1-phenylpyrazol-3-yl)benzamide
CID 86954205
N-benzyl-3-[(4-cyanophenyl)methoxy]benzamide
CID 7492266
N-[3-[(3-cyanophenyl)methoxy]phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 39500262
2,2,2-trifluoro-N-[5-phenylmethoxy-2-[2-(4-phenylmethoxyphenyl)ethynyl]phenyl]acetamide
CID 121415612
5-bromo-2-chloro-N-[3-cyano-1-(3-phenylmethoxyphenyl)pyrazol-5-yl]benzamide
CID 118455998
3-cyano-N-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]benzamide
CID 38562779
4-cyano-N-(4-phenylmethoxyphenyl)benzamide
CID 40610982
2-(3-cyanophenyl)-4,5-diethylpyrazole-3-carboxylic acid
CID 19361826
N-(4-cyanophenyl)-3-[[4-(trifluoromethyl)phenyl]methoxy]benzamide
CID 90241335
3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 28561914

Frequently Asked Questions

What is the IUPAC name of N-[2,5-bis(phenylmethoxy)phenyl]-1-(3-cyanophenyl)-4-(hydroxymethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[2,5-bis(phenylmethoxy)phenyl]-1-(3-cyanophenyl)-4-(hydroxymethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 175773766) is N-[2,5-bis(phenylmethoxy)phenyl]-1-(3-cyanophenyl)-4-(hydroxymethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[2,5-bis(phenylmethoxy)phenyl]-1-(3-cyanophenyl)-4-(hydroxymethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[2,5-bis(phenylmethoxy)phenyl]-1-(3-cyanophenyl)-4-(hydroxymethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is N#Cc1cccc(-n2nc(C(F)(F)F)c(CO)c2C(=O)Nc2cc(OCc3ccccc3)ccc2OCc2ccccc2)c1.
What is the InChIKey of N-[2,5-bis(phenylmethoxy)phenyl]-1-(3-cyanophenyl)-4-(hydroxymethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is XTKXFLKIGBSVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F3N4O4/c34-33(35,36)31-27(19-41)30(40(39-31)25-13-7-12-24(16-25)18-37)32(42)38-28-17-26(43-20-22-8-3-1-4-9-22)14-15-29(28)44-21-23-10-5-2-6-11-23/h1-17,41H,19-21H2,(H,38,42).
What are the key properties of N-[2,5-bis(phenylmethoxy)phenyl]-1-(3-cyanophenyl)-4-(hydroxymethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[2,5-bis(phenylmethoxy)phenyl]-1-(3-cyanophenyl)-4-(hydroxymethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 598.58 g/mol, XLogP of 6.67, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-bis(phenylmethoxy)phenyl]-1-(3-cyanophenyl)-4-(hydroxymethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 175773766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).