5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-(oxan-2-ylmethoxy)phenyl]phenyl]pyrazole-4-carboxylic acid

C28H29N5O4 — CID 126754197

IUPAC5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-(oxan-2-ylmethoxy)phenyl]phenyl]pyrazole-4-carboxylic acid
SMILESCn1cc(C2CC2c2c(C(=O)O)cnn2-c2cccc(-c3cccc(OCC4CCCCO4)c3)c2)nn1
InChIInChI=1S/C28H29N5O4/c1-32-16-26(30-31-32)23-14-24(23)27-25(28(34)35)15-29-33(27)20-8-4-6-18(12-20)19-7-5-10-21(13-19)37-17-22-9-2-3-11-36-22/h4-8,10,12-13,15-16,22-24H,2-3,9,11,14,17H2,1H3,(H,34,35)
InChIKeyCXWHUMRAUQYFPI-UHFFFAOYSA-N
MW499.57 g/mol
LogP4.59
Rot. Bonds8

About 5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-(oxan-2-ylmethoxy)phenyl]phenyl]pyrazole-4-carboxylic acid

5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-(oxan-2-ylmethoxy)phenyl]phenyl]pyrazole-4-carboxylic acid (PubChem CID 126754197) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is 5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-(oxan-2-ylmethoxy)phenyl]phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-(oxan-2-ylmethoxy)phenyl]phenyl]pyrazole-4-carboxylic acid
PubChem CID126754197
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Name5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-(oxan-2-ylmethoxy)phenyl]phenyl]pyrazole-4-carboxylic acid
SMILESCn1cc(C2CC2c2c(C(=O)O)cnn2-c2cccc(-c3cccc(OCC4CCCCO4)c3)c2)nn1
InChIInChI=1S/C28H29N5O4/c1-32-16-26(30-31-32)23-14-24(23)27-25(28(34)35)15-29-33(27)20-8-4-6-18(12-20)19-7-5-10-21(13-19)37-17-22-9-2-3-11-36-22/h4-8,10,12-13,15-16,22-24H,2-3,9,11,14,17H2,1H3,(H,34,35)
InChIKeyCXWHUMRAUQYFPI-UHFFFAOYSA-N
XLogP4.59
TPSA104.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-[3-(cyclohexylmethoxy)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 126754708
1-[3-[3-[(4-methoxycyclohexyl)methoxy]phenyl]phenyl]-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 139351745
1-[3-[5-(cyclohexylmethoxy)-3-pyridinyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 126754401
1-[3-[3-[(1R)-1-cycloheptylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 126754201
1-[3-[3-[(2S)-2-(ethoxymethyl)pyrrolidine-1-carbonyl]phenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 135343893
1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[2-[1-(oxan-4-yl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylic acid
CID 126754819
1-[3-[3-(azepane-1-carbonyl)-2-fluorophenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 126754692
5-[(1R,2R)-2-(1-benzyltriazol-4-yl)cyclopropyl]-1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]pyrazole-4-carboxylic acid
CID 126754364
1-[3-[3-(1-cyclohexylethoxy)phenyl]phenyl]-5-[(1R,2R)-2-[1-(1-methylazetidin-3-yl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylic acid
CID 135343946
1-[3-[[2-(cycloheptylmethyl)imidazol-1-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 135124356
1-[3-[3-(2-ethylpiperidine-1-carbonyl)-2-fluorophenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 160988056
2,2-dimethylpropanoyloxymethyl 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 126754753

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-(oxan-2-ylmethoxy)phenyl]phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-(oxan-2-ylmethoxy)phenyl]phenyl]pyrazole-4-carboxylic acid (CID 126754197) is 5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-(oxan-2-ylmethoxy)phenyl]phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-(oxan-2-ylmethoxy)phenyl]phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-(oxan-2-ylmethoxy)phenyl]phenyl]pyrazole-4-carboxylic acid is Cn1cc(C2CC2c2c(C(=O)O)cnn2-c2cccc(-c3cccc(OCC4CCCCO4)c3)c2)nn1.
What is the InChIKey of 5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-(oxan-2-ylmethoxy)phenyl]phenyl]pyrazole-4-carboxylic acid?
The InChIKey is CXWHUMRAUQYFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-32-16-26(30-31-32)23-14-24(23)27-25(28(34)35)15-29-33(27)20-8-4-6-18(12-20)19-7-5-10-21(13-19)37-17-22-9-2-3-11-36-22/h4-8,10,12-13,15-16,22-24H,2-3,9,11,14,17H2,1H3,(H,34,35).
What are the key properties of 5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-(oxan-2-ylmethoxy)phenyl]phenyl]pyrazole-4-carboxylic acid?
5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-(oxan-2-ylmethoxy)phenyl]phenyl]pyrazole-4-carboxylic acid has a molecular weight of 499.57 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-(oxan-2-ylmethoxy)phenyl]phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 126754197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).