[4-[5-ethyl-1-[(1Z)-1-(4-methoxyphenyl)buta-1,3-dienyl]pyrazole-3-carbonyl]-2,2-dimethylpiperazin-1-yl]-phenylmethanone

C30H34N4O3 — CID 163264462

IUPAC[4-[5-ethyl-1-[(1Z)-1-(4-methoxyphenyl)buta-1,3-dienyl]pyrazole-3-carbonyl]-2,2-dimethylpiperazin-1-yl]-phenylmethanone
SMILESC=C/C=C(/c1ccc(OC)cc1)n1nc(C(=O)N2CCN(C(=O)c3ccccc3)C(C)(C)C2)cc1CC
InChIInChI=1S/C30H34N4O3/c1-6-11-27(22-14-16-25(37-5)17-15-22)34-24(7-2)20-26(31-34)29(36)32-18-19-33(30(3,4)21-32)28(35)23-12-9-8-10-13-23/h6,8-17,20H,1,7,18-19,21H2,2-5H3/b27-11-
InChIKeyHWQXXEPDFNXGHK-BCHBDCPOSA-N
MW498.63 g/mol
LogP4.91
Rot. Bonds7

About [4-[5-ethyl-1-[(1Z)-1-(4-methoxyphenyl)buta-1,3-dienyl]pyrazole-3-carbonyl]-2,2-dimethylpiperazin-1-yl]-phenylmethanone

[4-[5-ethyl-1-[(1Z)-1-(4-methoxyphenyl)buta-1,3-dienyl]pyrazole-3-carbonyl]-2,2-dimethylpiperazin-1-yl]-phenylmethanone (PubChem CID 163264462) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is [4-[5-ethyl-1-[(1Z)-1-(4-methoxyphenyl)buta-1,3-dienyl]pyrazole-3-carbonyl]-2,2-dimethylpiperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[5-ethyl-1-[(1Z)-1-(4-methoxyphenyl)buta-1,3-dienyl]pyrazole-3-carbonyl]-2,2-dimethylpiperazin-1-yl]-phenylmethanone
PubChem CID163264462
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC Name[4-[5-ethyl-1-[(1Z)-1-(4-methoxyphenyl)buta-1,3-dienyl]pyrazole-3-carbonyl]-2,2-dimethylpiperazin-1-yl]-phenylmethanone
SMILESC=C/C=C(/c1ccc(OC)cc1)n1nc(C(=O)N2CCN(C(=O)c3ccccc3)C(C)(C)C2)cc1CC
InChIInChI=1S/C30H34N4O3/c1-6-11-27(22-14-16-25(37-5)17-15-22)34-24(7-2)20-26(31-34)29(36)32-18-19-33(30(3,4)21-32)28(35)23-12-9-8-10-13-23/h6,8-17,20H,1,7,18-19,21H2,2-5H3/b27-11-
InChIKeyHWQXXEPDFNXGHK-BCHBDCPOSA-N
XLogP4.91
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[5-ethyl-1-[(1Z)-1-(4-methoxyphenyl)buta-1,3-dienyl]pyrazole-3-carbonyl]-3,4-dihydro-2H-quinolin-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 163264863
[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
prop-2-enyl 1-benzoyl-4-(4-methoxybenzoyl)-2-methylpiperazine-2-carboxylate
CID 129147432
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
[(3S)-4-benzyl-3-methyl-3-prop-2-enylpiperazin-1-yl]-(4-methoxyphenyl)methanone
CID 89317961
prop-2-enyl 1,4-dibenzoyl-2-methylpiperazine-2-carboxylate
CID 89318221
[4-[[4-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]phenyl]methoxy]phenyl]-phenylmethanone
CID 87056027
(3,3-dimethylmorpholin-4-yl)-[5-(4-methoxyphenyl)-1-phenylpyrazol-3-yl]methanone
CID 48521996
(2,2-dimethylpyrrolidin-1-yl)-[5-(4-methoxyphenyl)-1-phenylpyrazol-3-yl]methanone
CID 166189978
2-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-phenylethanone
CID 110366218
(2,2-dimethyl-1,4-diazepan-1-yl)-(4-methoxyphenyl)methanone
CID 82246402
[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 110798483

Frequently Asked Questions

What is the IUPAC name of [4-[5-ethyl-1-[(1Z)-1-(4-methoxyphenyl)buta-1,3-dienyl]pyrazole-3-carbonyl]-2,2-dimethylpiperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[5-ethyl-1-[(1Z)-1-(4-methoxyphenyl)buta-1,3-dienyl]pyrazole-3-carbonyl]-2,2-dimethylpiperazin-1-yl]-phenylmethanone (CID 163264462) is [4-[5-ethyl-1-[(1Z)-1-(4-methoxyphenyl)buta-1,3-dienyl]pyrazole-3-carbonyl]-2,2-dimethylpiperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[5-ethyl-1-[(1Z)-1-(4-methoxyphenyl)buta-1,3-dienyl]pyrazole-3-carbonyl]-2,2-dimethylpiperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[5-ethyl-1-[(1Z)-1-(4-methoxyphenyl)buta-1,3-dienyl]pyrazole-3-carbonyl]-2,2-dimethylpiperazin-1-yl]-phenylmethanone is C=C/C=C(/c1ccc(OC)cc1)n1nc(C(=O)N2CCN(C(=O)c3ccccc3)C(C)(C)C2)cc1CC.
What is the InChIKey of [4-[5-ethyl-1-[(1Z)-1-(4-methoxyphenyl)buta-1,3-dienyl]pyrazole-3-carbonyl]-2,2-dimethylpiperazin-1-yl]-phenylmethanone?
The InChIKey is HWQXXEPDFNXGHK-BCHBDCPOSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-6-11-27(22-14-16-25(37-5)17-15-22)34-24(7-2)20-26(31-34)29(36)32-18-19-33(30(3,4)21-32)28(35)23-12-9-8-10-13-23/h6,8-17,20H,1,7,18-19,21H2,2-5H3/b27-11-.
What are the key properties of [4-[5-ethyl-1-[(1Z)-1-(4-methoxyphenyl)buta-1,3-dienyl]pyrazole-3-carbonyl]-2,2-dimethylpiperazin-1-yl]-phenylmethanone?
[4-[5-ethyl-1-[(1Z)-1-(4-methoxyphenyl)buta-1,3-dienyl]pyrazole-3-carbonyl]-2,2-dimethylpiperazin-1-yl]-phenylmethanone has a molecular weight of 498.63 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-ethyl-1-[(1Z)-1-(4-methoxyphenyl)buta-1,3-dienyl]pyrazole-3-carbonyl]-2,2-dimethylpiperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 163264462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).