4-[4-[4-[2-[(1-hydroxycyclohexyl)methyl]pyrazol-3-yl]cyclohexa-1,3-dien-1-yl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid

C25H33N5O4 — CID 163755301

IUPAC4-[4-[4-[2-[(1-hydroxycyclohexyl)methyl]pyrazol-3-yl]cyclohexa-1,3-dien-1-yl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid
SMILESO=C(O)c1[nH]nnc1OC1CCC(C2=CC=C(c3ccnn3CC3(O)CCCCC3)CC2)CC1
InChIInChI=1S/C25H33N5O4/c31-24(32)22-23(28-29-27-22)34-20-10-8-18(9-11-20)17-4-6-19(7-5-17)21-12-15-26-30(21)16-25(33)13-2-1-3-14-25/h4,6,12,15,18,20,33H,1-3,5,7-11,13-14,16H2,(H,31,32)(H,27,28,29)
InChIKeyLTNXOPRMUIOAGN-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.14
Rot. Bonds7

About 4-[4-[4-[2-[(1-hydroxycyclohexyl)methyl]pyrazol-3-yl]cyclohexa-1,3-dien-1-yl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid

4-[4-[4-[2-[(1-hydroxycyclohexyl)methyl]pyrazol-3-yl]cyclohexa-1,3-dien-1-yl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid (PubChem CID 163755301) has the molecular formula C25H33N5O4 and a molecular weight of 467.57 g/mol. Its IUPAC name is 4-[4-[4-[2-[(1-hydroxycyclohexyl)methyl]pyrazol-3-yl]cyclohexa-1,3-dien-1-yl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-[2-[(1-hydroxycyclohexyl)methyl]pyrazol-3-yl]cyclohexa-1,3-dien-1-yl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid
PubChem CID163755301
Molecular FormulaC25H33N5O4
Molecular Weight467.57 g/mol
Exact Mass467.25
IUPAC Name4-[4-[4-[2-[(1-hydroxycyclohexyl)methyl]pyrazol-3-yl]cyclohexa-1,3-dien-1-yl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid
SMILESO=C(O)c1[nH]nnc1OC1CCC(C2=CC=C(c3ccnn3CC3(O)CCCCC3)CC2)CC1
InChIInChI=1S/C25H33N5O4/c31-24(32)22-23(28-29-27-22)34-20-10-8-18(9-11-20)17-4-6-19(7-5-17)21-12-15-26-30(21)16-25(33)13-2-1-3-14-25/h4,6,12,15,18,20,33H,1-3,5,7-11,13-14,16H2,(H,31,32)(H,27,28,29)
InChIKeyLTNXOPRMUIOAGN-UHFFFAOYSA-N
XLogP4.14
TPSA126.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[4-[4-[2-[(1-hydroxycyclohexyl)methyl]pyrazol-3-yl]cyclohexa-1,3-dien-1-yl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[2-[(1-hydroxycyclohexyl)methyl]pyrazol-3-yl]cyclohexa-1,3-dien-1-yl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid?
The IUPAC name of 4-[4-[4-[2-[(1-hydroxycyclohexyl)methyl]pyrazol-3-yl]cyclohexa-1,3-dien-1-yl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid (CID 163755301) is 4-[4-[4-[2-[(1-hydroxycyclohexyl)methyl]pyrazol-3-yl]cyclohexa-1,3-dien-1-yl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid.
What is the SMILES notation for 4-[4-[4-[2-[(1-hydroxycyclohexyl)methyl]pyrazol-3-yl]cyclohexa-1,3-dien-1-yl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid?
The canonical SMILES for 4-[4-[4-[2-[(1-hydroxycyclohexyl)methyl]pyrazol-3-yl]cyclohexa-1,3-dien-1-yl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid is O=C(O)c1[nH]nnc1OC1CCC(C2=CC=C(c3ccnn3CC3(O)CCCCC3)CC2)CC1.
What is the InChIKey of 4-[4-[4-[2-[(1-hydroxycyclohexyl)methyl]pyrazol-3-yl]cyclohexa-1,3-dien-1-yl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid?
The InChIKey is LTNXOPRMUIOAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4/c31-24(32)22-23(28-29-27-22)34-20-10-8-18(9-11-20)17-4-6-19(7-5-17)21-12-15-26-30(21)16-25(33)13-2-1-3-14-25/h4,6,12,15,18,20,33H,1-3,5,7-11,13-14,16H2,(H,31,32)(H,27,28,29).
What are the key properties of 4-[4-[4-[2-[(1-hydroxycyclohexyl)methyl]pyrazol-3-yl]cyclohexa-1,3-dien-1-yl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid?
4-[4-[4-[2-[(1-hydroxycyclohexyl)methyl]pyrazol-3-yl]cyclohexa-1,3-dien-1-yl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid has a molecular weight of 467.57 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[2-[(1-hydroxycyclohexyl)methyl]pyrazol-3-yl]cyclohexa-1,3-dien-1-yl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid is sourced from PubChem (CID 163755301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).