[3-fluoro-4-(4-pentylcyclohexen-1-yl)-1H-pyrrole-2-carbonyl] 5-(1-decyl-3,5-dimethylpyrazol-4-yl)-3-fluoro-1H-pyrrole-2-carboxylate

C36H50F2N4O3 — CID 155368084

IUPAC[3-fluoro-4-(4-pentylcyclohexen-1-yl)-1H-pyrrole-2-carbonyl] 5-(1-decyl-3,5-dimethylpyrazol-4-yl)-3-fluoro-1H-pyrrole-2-carboxylate
SMILESCCCCCCCCCCn1nc(C)c(-c2cc(F)c(C(=O)OC(=O)c3[nH]cc(C4=CCC(CCCCC)CC4)c3F)[nH]2)c1C
InChIInChI=1S/C36H50F2N4O3/c1-5-7-9-10-11-12-13-15-21-42-25(4)31(24(3)41-42)30-22-29(37)33(40-30)35(43)45-36(44)34-32(38)28(23-39-34)27-19-17-26(18-20-27)16-14-8-6-2/h19,22-23,26,39-40H,5-18,20-21H2,1-4H3
InChIKeyCPHYPRDQQJCBLA-UHFFFAOYSA-N
MW624.82 g/mol
LogP10.00
Rot. Bonds17

About [3-fluoro-4-(4-pentylcyclohexen-1-yl)-1H-pyrrole-2-carbonyl] 5-(1-decyl-3,5-dimethylpyrazol-4-yl)-3-fluoro-1H-pyrrole-2-carboxylate

[3-fluoro-4-(4-pentylcyclohexen-1-yl)-1H-pyrrole-2-carbonyl] 5-(1-decyl-3,5-dimethylpyrazol-4-yl)-3-fluoro-1H-pyrrole-2-carboxylate (PubChem CID 155368084) has the molecular formula C36H50F2N4O3 and a molecular weight of 624.82 g/mol. Its IUPAC name is [3-fluoro-4-(4-pentylcyclohexen-1-yl)-1H-pyrrole-2-carbonyl] 5-(1-decyl-3,5-dimethylpyrazol-4-yl)-3-fluoro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[3-fluoro-4-(4-pentylcyclohexen-1-yl)-1H-pyrrole-2-carbonyl] 5-(1-decyl-3,5-dimethylpyrazol-4-yl)-3-fluoro-1H-pyrrole-2-carboxylate
PubChem CID155368084
Molecular FormulaC36H50F2N4O3
Molecular Weight624.82 g/mol
Exact Mass624.39
IUPAC Name[3-fluoro-4-(4-pentylcyclohexen-1-yl)-1H-pyrrole-2-carbonyl] 5-(1-decyl-3,5-dimethylpyrazol-4-yl)-3-fluoro-1H-pyrrole-2-carboxylate
SMILESCCCCCCCCCCn1nc(C)c(-c2cc(F)c(C(=O)OC(=O)c3[nH]cc(C4=CCC(CCCCC)CC4)c3F)[nH]2)c1C
InChIInChI=1S/C36H50F2N4O3/c1-5-7-9-10-11-12-13-15-21-42-25(4)31(24(3)41-42)30-22-29(37)33(40-30)35(43)45-36(44)34-32(38)28(23-39-34)27-19-17-26(18-20-27)16-14-8-6-2/h19,22-23,26,39-40H,5-18,20-21H2,1-4H3
InChIKeyCPHYPRDQQJCBLA-UHFFFAOYSA-N
XLogP10.00
TPSA92.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.82
LogP ≤ 510.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(4-pentylcyclohexen-1-yl)-1H-pyrrole-2-carbonyl] 5-(1-decyl-3,5-dimethylpyrazol-4-yl)-3-fluoro-1H-pyrrole-2-carboxylate?
The IUPAC name of [3-fluoro-4-(4-pentylcyclohexen-1-yl)-1H-pyrrole-2-carbonyl] 5-(1-decyl-3,5-dimethylpyrazol-4-yl)-3-fluoro-1H-pyrrole-2-carboxylate (CID 155368084) is [3-fluoro-4-(4-pentylcyclohexen-1-yl)-1H-pyrrole-2-carbonyl] 5-(1-decyl-3,5-dimethylpyrazol-4-yl)-3-fluoro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [3-fluoro-4-(4-pentylcyclohexen-1-yl)-1H-pyrrole-2-carbonyl] 5-(1-decyl-3,5-dimethylpyrazol-4-yl)-3-fluoro-1H-pyrrole-2-carboxylate?
The canonical SMILES for [3-fluoro-4-(4-pentylcyclohexen-1-yl)-1H-pyrrole-2-carbonyl] 5-(1-decyl-3,5-dimethylpyrazol-4-yl)-3-fluoro-1H-pyrrole-2-carboxylate is CCCCCCCCCCn1nc(C)c(-c2cc(F)c(C(=O)OC(=O)c3[nH]cc(C4=CCC(CCCCC)CC4)c3F)[nH]2)c1C.
What is the InChIKey of [3-fluoro-4-(4-pentylcyclohexen-1-yl)-1H-pyrrole-2-carbonyl] 5-(1-decyl-3,5-dimethylpyrazol-4-yl)-3-fluoro-1H-pyrrole-2-carboxylate?
The InChIKey is CPHYPRDQQJCBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50F2N4O3/c1-5-7-9-10-11-12-13-15-21-42-25(4)31(24(3)41-42)30-22-29(37)33(40-30)35(43)45-36(44)34-32(38)28(23-39-34)27-19-17-26(18-20-27)16-14-8-6-2/h19,22-23,26,39-40H,5-18,20-21H2,1-4H3.
What are the key properties of [3-fluoro-4-(4-pentylcyclohexen-1-yl)-1H-pyrrole-2-carbonyl] 5-(1-decyl-3,5-dimethylpyrazol-4-yl)-3-fluoro-1H-pyrrole-2-carboxylate?
[3-fluoro-4-(4-pentylcyclohexen-1-yl)-1H-pyrrole-2-carbonyl] 5-(1-decyl-3,5-dimethylpyrazol-4-yl)-3-fluoro-1H-pyrrole-2-carboxylate has a molecular weight of 624.82 g/mol, XLogP of 10.00, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(4-pentylcyclohexen-1-yl)-1H-pyrrole-2-carbonyl] 5-(1-decyl-3,5-dimethylpyrazol-4-yl)-3-fluoro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 155368084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).