3-(2-ethoxyphenyl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide

C22H22N4O2 — CID 6864976

IUPAC3-(2-ethoxyphenyl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide
SMILESCCOc1ccccc1-c1cc(C(=O)N/N=C/C(C)=C/c2ccccc2)[nH]n1
InChIInChI=1S/C22H22N4O2/c1-3-28-21-12-8-7-11-18(21)19-14-20(25-24-19)22(27)26-23-15-16(2)13-17-9-5-4-6-10-17/h4-15H,3H2,1-2H3,(H,24,25)(H,26,27)/b16-13+,23-15+
InChIKeyYXAHFYMMGLFWFT-DUQVRIEISA-N
MW374.44 g/mol
LogP4.29
Rot. Bonds7

About 3-(2-ethoxyphenyl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide

3-(2-ethoxyphenyl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide (PubChem CID 6864976) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide
PubChem CID6864976
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name3-(2-ethoxyphenyl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide
SMILESCCOc1ccccc1-c1cc(C(=O)N/N=C/C(C)=C/c2ccccc2)[nH]n1
InChIInChI=1S/C22H22N4O2/c1-3-28-21-12-8-7-11-18(21)19-14-20(25-24-19)22(27)26-23-15-16(2)13-17-9-5-4-6-10-17/h4-15H,3H2,1-2H3,(H,24,25)(H,26,27)/b16-13+,23-15+
InChIKeyYXAHFYMMGLFWFT-DUQVRIEISA-N
XLogP4.29
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(2-propoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6267995
3-(2-chlorophenyl)-N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide
CID 6862681
3-(2-ethoxyphenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6880808
3-(2-ethoxyphenyl)-N-[(4-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 1128639
3-(4-ethylphenyl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide
CID 6383435
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 136700627
3-(4-bromophenyl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide
CID 6002219
3-(4-chlorophenyl)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-1H-pyrazole-5-carboxamide
CID 1362287
3-(2-ethoxyphenyl)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 4550121
N-(benzylideneamino)-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 760975
3-(2-butoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135641959
3-(2-ethoxyphenyl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 135547232

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(2-ethoxyphenyl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide (CID 6864976) is 3-(2-ethoxyphenyl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(2-ethoxyphenyl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(2-ethoxyphenyl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide is CCOc1ccccc1-c1cc(C(=O)N/N=C/C(C)=C/c2ccccc2)[nH]n1.
What is the InChIKey of 3-(2-ethoxyphenyl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide?
The InChIKey is YXAHFYMMGLFWFT-DUQVRIEISA-N. The full InChI is InChI=1S/C22H22N4O2/c1-3-28-21-12-8-7-11-18(21)19-14-20(25-24-19)22(27)26-23-15-16(2)13-17-9-5-4-6-10-17/h4-15H,3H2,1-2H3,(H,24,25)(H,26,27)/b16-13+,23-15+.
What are the key properties of 3-(2-ethoxyphenyl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide?
3-(2-ethoxyphenyl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide has a molecular weight of 374.44 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6864976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).