2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-(1H-pyrazol-5-yl)benzene-1,3-diol

C21H28N2O2 — CID 155575440

IUPAC2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-(1H-pyrazol-5-yl)benzene-1,3-diol
SMILESCCCCCc1cc(O)c(C2C=C(C)CCC2)c(O)c1-c1ccn[nH]1
InChIInChI=1S/C21H28N2O2/c1-3-4-5-8-16-13-18(24)20(15-9-6-7-14(2)12-15)21(25)19(16)17-10-11-22-23-17/h10-13,15,24-25H,3-9H2,1-2H3,(H,22,23)
InChIKeyLVPWVNOUEGRLKJ-UHFFFAOYSA-N
MW340.47 g/mol
LogP5.43
Rot. Bonds6

About 2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-(1H-pyrazol-5-yl)benzene-1,3-diol

2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-(1H-pyrazol-5-yl)benzene-1,3-diol (PubChem CID 155575440) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-(1H-pyrazol-5-yl)benzene-1,3-diol.

Molecular Properties

Compound Name2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-(1H-pyrazol-5-yl)benzene-1,3-diol
PubChem CID155575440
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-(1H-pyrazol-5-yl)benzene-1,3-diol
SMILESCCCCCc1cc(O)c(C2C=C(C)CCC2)c(O)c1-c1ccn[nH]1
InChIInChI=1S/C21H28N2O2/c1-3-4-5-8-16-13-18(24)20(15-9-6-7-14(2)12-15)21(25)19(16)17-10-11-22-23-17/h10-13,15,24-25H,3-9H2,1-2H3,(H,22,23)
InChIKeyLVPWVNOUEGRLKJ-UHFFFAOYSA-N
XLogP5.43
TPSA69.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.47
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(1H-indol-2-yl)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol
CID 155575473
2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-pyridin-3-ylbenzene-1,3-diol
CID 155575356
2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-(2H-tetrazol-5-yl)benzene-1,3-diol
CID 155575300
4-(4,5-dihydro-1,3-oxazol-2-yl)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol
CID 155575428
2-(3-methylcyclohex-2-en-1-yl)-4-methylsulfonyl-5-pentylbenzene-1,3-diol
CID 155576080
4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 153373534
methyl 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate
CID 135244511
2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
CID 167689119
4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;prop-1-ene
CID 153373533
2-amino-N-[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfonylpropanamide
CID 155576141
(1-methylcyclopropyl) N-[[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]methyl]carbamate
CID 166514098
5-decyl-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene
CID 155724419

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-(1H-pyrazol-5-yl)benzene-1,3-diol?
The IUPAC name of 2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-(1H-pyrazol-5-yl)benzene-1,3-diol (CID 155575440) is 2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-(1H-pyrazol-5-yl)benzene-1,3-diol.
What is the SMILES notation for 2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-(1H-pyrazol-5-yl)benzene-1,3-diol?
The canonical SMILES for 2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-(1H-pyrazol-5-yl)benzene-1,3-diol is CCCCCc1cc(O)c(C2C=C(C)CCC2)c(O)c1-c1ccn[nH]1.
What is the InChIKey of 2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-(1H-pyrazol-5-yl)benzene-1,3-diol?
The InChIKey is LVPWVNOUEGRLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-3-4-5-8-16-13-18(24)20(15-9-6-7-14(2)12-15)21(25)19(16)17-10-11-22-23-17/h10-13,15,24-25H,3-9H2,1-2H3,(H,22,23).
What are the key properties of 2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-(1H-pyrazol-5-yl)benzene-1,3-diol?
2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-(1H-pyrazol-5-yl)benzene-1,3-diol has a molecular weight of 340.47 g/mol, XLogP of 5.43, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-(1H-pyrazol-5-yl)benzene-1,3-diol is sourced from PubChem (CID 155575440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).