[(2Z,4E)-hepta-2,4-dien-4-yl] N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate

C22H29N3O2 — CID 142235460

IUPAC[(2Z,4E)-hepta-2,4-dien-4-yl] N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate
SMILESC/C=C\C(=C/CC)OC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1
InChIInChI=1S/C22H29N3O2/c1-7-9-18(10-8-2)27-21(26)23-20-15-19(22(4,5)6)24-25(20)17-13-11-16(3)12-14-17/h7,9-15H,8H2,1-6H3,(H,23,26)/b9-7-,18-10+
InChIKeyXYJPMONQSSPQNH-HJYMNFMOSA-N
MW367.49 g/mol
LogP5.90
Rot. Bonds5

About [(2Z,4E)-hepta-2,4-dien-4-yl] N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate

[(2Z,4E)-hepta-2,4-dien-4-yl] N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate (PubChem CID 142235460) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is [(2Z,4E)-hepta-2,4-dien-4-yl] N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate.

Molecular Properties

Compound Name[(2Z,4E)-hepta-2,4-dien-4-yl] N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate
PubChem CID142235460
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name[(2Z,4E)-hepta-2,4-dien-4-yl] N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate
SMILESC/C=C\C(=C/CC)OC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1
InChIInChI=1S/C22H29N3O2/c1-7-9-18(10-8-2)27-21(26)23-20-15-19(22(4,5)6)24-25(20)17-13-11-16(3)12-14-17/h7,9-15H,8H2,1-6H3,(H,23,26)/b9-7-,18-10+
InChIKeyXYJPMONQSSPQNH-HJYMNFMOSA-N
XLogP5.90
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.49
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl) N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate
CID 67091124
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-methoxyacetamide
CID 42732681
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-methylpent-2-en-3-yl)urea
CID 91309352
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-ethylbenzamide
CID 42732616
3-amino-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]propanamide
CID 119293994
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-(3-methylphenyl)acetamide
CID 67091317
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea
CID 162645586
(3R)-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3,5,5-trimethylhexanamide
CID 7499427
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-(4-chlorophenoxy)acetamide
CID 42732663
N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]propanamide
CID 42733561
N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-3-phenylprop-2-enamide
CID 4587855
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]pentanamide
CID 46114373

Frequently Asked Questions

What is the IUPAC name of [(2Z,4E)-hepta-2,4-dien-4-yl] N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate?
The IUPAC name of [(2Z,4E)-hepta-2,4-dien-4-yl] N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate (CID 142235460) is [(2Z,4E)-hepta-2,4-dien-4-yl] N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate.
What is the SMILES notation for [(2Z,4E)-hepta-2,4-dien-4-yl] N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate?
The canonical SMILES for [(2Z,4E)-hepta-2,4-dien-4-yl] N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate is C/C=C\C(=C/CC)OC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1.
What is the InChIKey of [(2Z,4E)-hepta-2,4-dien-4-yl] N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate?
The InChIKey is XYJPMONQSSPQNH-HJYMNFMOSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-7-9-18(10-8-2)27-21(26)23-20-15-19(22(4,5)6)24-25(20)17-13-11-16(3)12-14-17/h7,9-15H,8H2,1-6H3,(H,23,26)/b9-7-,18-10+.
What are the key properties of [(2Z,4E)-hepta-2,4-dien-4-yl] N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate?
[(2Z,4E)-hepta-2,4-dien-4-yl] N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate has a molecular weight of 367.49 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,4E)-hepta-2,4-dien-4-yl] N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate is sourced from PubChem (CID 142235460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).