[1-[(1Z)-1-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-5-ethylpyrazol-3-yl]-[3-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)piperazin-1-yl]methanone

C30H29F5N4O4 — CID 163264692

IUPAC[1-[(1Z)-1-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-5-ethylpyrazol-3-yl]-[3-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)piperazin-1-yl]methanone
SMILESC=C/C=C(/c1ccc(OC)c(OC)c1)n1nc(C(=O)N2CCN(C(=O)c3c(F)c(F)c(F)c(F)c3F)C(C)C2)cc1CC
InChIInChI=1S/C30H29F5N4O4/c1-6-8-20(17-9-10-21(42-4)22(13-17)43-5)39-18(7-2)14-19(36-39)29(40)37-11-12-38(16(3)15-37)30(41)23-24(31)26(33)28(35)27(34)25(23)32/h6,8-10,13-14,16H,1,7,11-12,15H2,2-5H3/b20-8-
InChIKeyHMLZHEHMIAYHHA-ZBKNUEDVSA-N
MW604.58 g/mol
LogP5.22
Rot. Bonds8

About [1-[(1Z)-1-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-5-ethylpyrazol-3-yl]-[3-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)piperazin-1-yl]methanone

[1-[(1Z)-1-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-5-ethylpyrazol-3-yl]-[3-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)piperazin-1-yl]methanone (PubChem CID 163264692) has the molecular formula C30H29F5N4O4 and a molecular weight of 604.58 g/mol. Its IUPAC name is [1-[(1Z)-1-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-5-ethylpyrazol-3-yl]-[3-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(1Z)-1-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-5-ethylpyrazol-3-yl]-[3-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)piperazin-1-yl]methanone
PubChem CID163264692
Molecular FormulaC30H29F5N4O4
Molecular Weight604.58 g/mol
Exact Mass604.21
IUPAC Name[1-[(1Z)-1-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-5-ethylpyrazol-3-yl]-[3-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)piperazin-1-yl]methanone
SMILESC=C/C=C(/c1ccc(OC)c(OC)c1)n1nc(C(=O)N2CCN(C(=O)c3c(F)c(F)c(F)c(F)c3F)C(C)C2)cc1CC
InChIInChI=1S/C30H29F5N4O4/c1-6-8-20(17-9-10-21(42-4)22(13-17)43-5)39-18(7-2)14-19(36-39)29(40)37-11-12-38(16(3)15-37)30(41)23-24(31)26(33)28(35)27(34)25(23)32/h6,8-10,13-14,16H,1,7,11-12,15H2,2-5H3/b20-8-
InChIKeyHMLZHEHMIAYHHA-ZBKNUEDVSA-N
XLogP5.22
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.58
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(1Z)-1-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-5-ethylpyrazol-3-yl]-[3-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)piperazin-1-yl]methanone?
The IUPAC name of [1-[(1Z)-1-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-5-ethylpyrazol-3-yl]-[3-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)piperazin-1-yl]methanone (CID 163264692) is [1-[(1Z)-1-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-5-ethylpyrazol-3-yl]-[3-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-[(1Z)-1-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-5-ethylpyrazol-3-yl]-[3-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-[(1Z)-1-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-5-ethylpyrazol-3-yl]-[3-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)piperazin-1-yl]methanone is C=C/C=C(/c1ccc(OC)c(OC)c1)n1nc(C(=O)N2CCN(C(=O)c3c(F)c(F)c(F)c(F)c3F)C(C)C2)cc1CC.
What is the InChIKey of [1-[(1Z)-1-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-5-ethylpyrazol-3-yl]-[3-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)piperazin-1-yl]methanone?
The InChIKey is HMLZHEHMIAYHHA-ZBKNUEDVSA-N. The full InChI is InChI=1S/C30H29F5N4O4/c1-6-8-20(17-9-10-21(42-4)22(13-17)43-5)39-18(7-2)14-19(36-39)29(40)37-11-12-38(16(3)15-37)30(41)23-24(31)26(33)28(35)27(34)25(23)32/h6,8-10,13-14,16H,1,7,11-12,15H2,2-5H3/b20-8-.
What are the key properties of [1-[(1Z)-1-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-5-ethylpyrazol-3-yl]-[3-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)piperazin-1-yl]methanone?
[1-[(1Z)-1-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-5-ethylpyrazol-3-yl]-[3-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)piperazin-1-yl]methanone has a molecular weight of 604.58 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1Z)-1-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-5-ethylpyrazol-3-yl]-[3-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)piperazin-1-yl]methanone is sourced from PubChem (CID 163264692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).