1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid

C30H33N5O3 — CID 126754132

IUPAC1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
SMILESC[C@H](Oc1cccc(-c2cccc(-n3ncc(C(=O)O)c3[C@@H]3C[C@H]3c3cn(C)nn3)c2)c1)C1CCCCC1
InChIInChI=1S/C30H33N5O3/c1-19(20-8-4-3-5-9-20)38-24-13-7-11-22(15-24)21-10-6-12-23(14-21)35-29(27(17-31-35)30(36)37)26-16-25(26)28-18-34(2)33-32-28/h6-7,10-15,17-20,25-26H,3-5,8-9,16H2,1-2H3,(H,36,37)/t19-,25+,26+/m0/s1
InChIKeyVZVCHNYRESPRBX-AFWDCEBSSA-N
MW511.63 g/mol
LogP5.98
Rot. Bonds8

About 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid

1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (PubChem CID 126754132) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
PubChem CID126754132
Molecular FormulaC30H33N5O3
Molecular Weight511.63 g/mol
Exact Mass511.26
IUPAC Name1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
SMILESC[C@H](Oc1cccc(-c2cccc(-n3ncc(C(=O)O)c3[C@@H]3C[C@H]3c3cn(C)nn3)c2)c1)C1CCCCC1
InChIInChI=1S/C30H33N5O3/c1-19(20-8-4-3-5-9-20)38-24-13-7-11-22(15-24)21-10-6-12-23(14-21)35-29(27(17-31-35)30(36)37)26-16-25(26)28-18-34(2)33-32-28/h6-7,10-15,17-20,25-26H,3-5,8-9,16H2,1-2H3,(H,36,37)/t19-,25+,26+/m0/s1
InChIKeyVZVCHNYRESPRBX-AFWDCEBSSA-N
XLogP5.98
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (CID 126754132) is 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid is C[C@H](Oc1cccc(-c2cccc(-n3ncc(C(=O)O)c3[C@@H]3C[C@H]3c3cn(C)nn3)c2)c1)C1CCCCC1.
What is the InChIKey of 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?
The InChIKey is VZVCHNYRESPRBX-AFWDCEBSSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-19(20-8-4-3-5-9-20)38-24-13-7-11-22(15-24)21-10-6-12-23(14-21)35-29(27(17-31-35)30(36)37)26-16-25(26)28-18-34(2)33-32-28/h6-7,10-15,17-20,25-26H,3-5,8-9,16H2,1-2H3,(H,36,37)/t19-,25+,26+/m0/s1.
What are the key properties of 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?
1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid has a molecular weight of 511.63 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 126754132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).