1-[(1Z)-1-(4-amino-3-methoxyphenyl)buta-1,3-dienyl]-5-ethyl-N-[4-(piperidine-1-carbonyl)cyclohexyl]pyrazole-3-carboxamide

C29H39N5O3 — CID 163264067

IUPAC1-[(1Z)-1-(4-amino-3-methoxyphenyl)buta-1,3-dienyl]-5-ethyl-N-[4-(piperidine-1-carbonyl)cyclohexyl]pyrazole-3-carboxamide
SMILESC=C/C=C(/c1ccc(N)c(OC)c1)n1nc(C(=O)NC2CCC(C(=O)N3CCCCC3)CC2)cc1CC
InChIInChI=1S/C29H39N5O3/c1-4-9-26(21-12-15-24(30)27(18-21)37-3)34-23(5-2)19-25(32-34)28(35)31-22-13-10-20(11-14-22)29(36)33-16-7-6-8-17-33/h4,9,12,15,18-20,22H,1,5-8,10-11,13-14,16-17,30H2,2-3H3,(H,31,35)/b26-9-
InChIKeyHSXQPKOOWZCVFZ-WMDMUMDLSA-N
MW505.66 g/mol
LogP4.41
Rot. Bonds8

About 1-[(1Z)-1-(4-amino-3-methoxyphenyl)buta-1,3-dienyl]-5-ethyl-N-[4-(piperidine-1-carbonyl)cyclohexyl]pyrazole-3-carboxamide

1-[(1Z)-1-(4-amino-3-methoxyphenyl)buta-1,3-dienyl]-5-ethyl-N-[4-(piperidine-1-carbonyl)cyclohexyl]pyrazole-3-carboxamide (PubChem CID 163264067) has the molecular formula C29H39N5O3 and a molecular weight of 505.66 g/mol. Its IUPAC name is 1-[(1Z)-1-(4-amino-3-methoxyphenyl)buta-1,3-dienyl]-5-ethyl-N-[4-(piperidine-1-carbonyl)cyclohexyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(1Z)-1-(4-amino-3-methoxyphenyl)buta-1,3-dienyl]-5-ethyl-N-[4-(piperidine-1-carbonyl)cyclohexyl]pyrazole-3-carboxamide
PubChem CID163264067
Molecular FormulaC29H39N5O3
Molecular Weight505.66 g/mol
Exact Mass505.31
IUPAC Name1-[(1Z)-1-(4-amino-3-methoxyphenyl)buta-1,3-dienyl]-5-ethyl-N-[4-(piperidine-1-carbonyl)cyclohexyl]pyrazole-3-carboxamide
SMILESC=C/C=C(/c1ccc(N)c(OC)c1)n1nc(C(=O)NC2CCC(C(=O)N3CCCCC3)CC2)cc1CC
InChIInChI=1S/C29H39N5O3/c1-4-9-26(21-12-15-24(30)27(18-21)37-3)34-23(5-2)19-25(32-34)28(35)31-22-13-10-20(11-14-22)29(36)33-16-7-6-8-17-33/h4,9,12,15,18-20,22H,1,5-8,10-11,13-14,16-17,30H2,2-3H3,(H,31,35)/b26-9-
InChIKeyHSXQPKOOWZCVFZ-WMDMUMDLSA-N
XLogP4.41
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-[1-[(1Z)-1-(4-ethyl-3-methoxyphenyl)buta-1,3-dienyl]-5-propylpyrazole-3-carbonyl]piperazin-1-yl]-2-oxoethyl] acetate
CID 163264138
4-amino-N-(4-hydroxycyclohexyl)-3-methoxybenzamide
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4-amino-N-[1-(2-aminoethyl)piperidin-4-yl]-3-methoxybenzamide
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N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3,4,5-trimethoxybenzamide
CID 108549277
4-amino-N-cyclohexyl-3-methoxybenzamide;1-(cyclopropylmethyl)piperazine;ethane
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(4-amino-3-methoxyphenyl)-(4-propan-2-ylazepan-1-yl)methanone
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CID 46408699

Frequently Asked Questions

What is the IUPAC name of 1-[(1Z)-1-(4-amino-3-methoxyphenyl)buta-1,3-dienyl]-5-ethyl-N-[4-(piperidine-1-carbonyl)cyclohexyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(1Z)-1-(4-amino-3-methoxyphenyl)buta-1,3-dienyl]-5-ethyl-N-[4-(piperidine-1-carbonyl)cyclohexyl]pyrazole-3-carboxamide (CID 163264067) is 1-[(1Z)-1-(4-amino-3-methoxyphenyl)buta-1,3-dienyl]-5-ethyl-N-[4-(piperidine-1-carbonyl)cyclohexyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(1Z)-1-(4-amino-3-methoxyphenyl)buta-1,3-dienyl]-5-ethyl-N-[4-(piperidine-1-carbonyl)cyclohexyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(1Z)-1-(4-amino-3-methoxyphenyl)buta-1,3-dienyl]-5-ethyl-N-[4-(piperidine-1-carbonyl)cyclohexyl]pyrazole-3-carboxamide is C=C/C=C(/c1ccc(N)c(OC)c1)n1nc(C(=O)NC2CCC(C(=O)N3CCCCC3)CC2)cc1CC.
What is the InChIKey of 1-[(1Z)-1-(4-amino-3-methoxyphenyl)buta-1,3-dienyl]-5-ethyl-N-[4-(piperidine-1-carbonyl)cyclohexyl]pyrazole-3-carboxamide?
The InChIKey is HSXQPKOOWZCVFZ-WMDMUMDLSA-N. The full InChI is InChI=1S/C29H39N5O3/c1-4-9-26(21-12-15-24(30)27(18-21)37-3)34-23(5-2)19-25(32-34)28(35)31-22-13-10-20(11-14-22)29(36)33-16-7-6-8-17-33/h4,9,12,15,18-20,22H,1,5-8,10-11,13-14,16-17,30H2,2-3H3,(H,31,35)/b26-9-.
What are the key properties of 1-[(1Z)-1-(4-amino-3-methoxyphenyl)buta-1,3-dienyl]-5-ethyl-N-[4-(piperidine-1-carbonyl)cyclohexyl]pyrazole-3-carboxamide?
1-[(1Z)-1-(4-amino-3-methoxyphenyl)buta-1,3-dienyl]-5-ethyl-N-[4-(piperidine-1-carbonyl)cyclohexyl]pyrazole-3-carboxamide has a molecular weight of 505.66 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z)-1-(4-amino-3-methoxyphenyl)buta-1,3-dienyl]-5-ethyl-N-[4-(piperidine-1-carbonyl)cyclohexyl]pyrazole-3-carboxamide is sourced from PubChem (CID 163264067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).