3-(2-butoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide

C22H24N4O3 — CID 6888513

IUPAC3-(2-butoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCCCCOc1ccccc1-c1cc(C(=O)N/N=C/c2ccc(OC)cc2)[nH]n1
InChIInChI=1S/C22H24N4O3/c1-3-4-13-29-21-8-6-5-7-18(21)19-14-20(25-24-19)22(27)26-23-15-16-9-11-17(28-2)12-10-16/h5-12,14-15H,3-4,13H2,1-2H3,(H,24,25)(H,26,27)/b23-15+
InChIKeyKKMGEEBVDASQNW-HZHRSRAPSA-N
MW392.46 g/mol
LogP4.03
Rot. Bonds9

About 3-(2-butoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide

3-(2-butoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 6888513) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-(2-butoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-butoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID6888513
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name3-(2-butoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCCCCOc1ccccc1-c1cc(C(=O)N/N=C/c2ccc(OC)cc2)[nH]n1
InChIInChI=1S/C22H24N4O3/c1-3-4-13-29-21-8-6-5-7-18(21)19-14-20(25-24-19)22(27)26-23-15-16-9-11-17(28-2)12-10-16/h5-12,14-15H,3-4,13H2,1-2H3,(H,24,25)(H,26,27)/b23-15+
InChIKeyKKMGEEBVDASQNW-HZHRSRAPSA-N
XLogP4.03
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethoxyphenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6880808
N-[(E)-(4-methoxyphenyl)methylideneamino]-3-[2-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide
CID 6889185
3-(2-butoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135641959
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-(2-propoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6900472
N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6877912
3-(2-ethoxyphenyl)-N-[(4-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 1128639
3-(2-butoxyphenyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 136906005
N-[(Z)-(4-ethylphenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6256744
3-(2,5-dimethoxyphenyl)-N-[(4-propoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 4308127
N-(benzylideneamino)-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 760975
N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(4-propoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6881094
3-(2-ethoxyphenyl)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 4550121

Frequently Asked Questions

What is the IUPAC name of 3-(2-butoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(2-butoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 6888513) is 3-(2-butoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(2-butoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(2-butoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is CCCCOc1ccccc1-c1cc(C(=O)N/N=C/c2ccc(OC)cc2)[nH]n1.
What is the InChIKey of 3-(2-butoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is KKMGEEBVDASQNW-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-3-4-13-29-21-8-6-5-7-18(21)19-14-20(25-24-19)22(27)26-23-15-16-9-11-17(28-2)12-10-16/h5-12,14-15H,3-4,13H2,1-2H3,(H,24,25)(H,26,27)/b23-15+.
What are the key properties of 3-(2-butoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
3-(2-butoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6888513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).