N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide

C22H18N4O2S — CID 6900035

IUPACN-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
SMILESO=C(N/N=C/c1cccc(OCc2ccccc2)c1)c1cc(-c2cccs2)[nH]n1
InChIInChI=1S/C22H18N4O2S/c27-22(20-13-19(24-25-20)21-10-5-11-29-21)26-23-14-17-8-4-9-18(12-17)28-15-16-6-2-1-3-7-16/h1-14H,15H2,(H,24,25)(H,26,27)/b23-14+
InChIKeyZUNVBZFIPFNTCD-OEAKJJBVSA-N
MW402.48 g/mol
LogP4.48
Rot. Bonds7

About N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide

N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 6900035) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
PubChem CID6900035
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC NameN-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
SMILESO=C(N/N=C/c1cccc(OCc2ccccc2)c1)c1cc(-c2cccs2)[nH]n1
InChIInChI=1S/C22H18N4O2S/c27-22(20-13-19(24-25-20)21-10-5-11-29-21)26-23-14-17-8-4-9-18(12-17)28-15-16-6-2-1-3-7-16/h1-14H,15H2,(H,24,25)(H,26,27)/b23-14+
InChIKeyZUNVBZFIPFNTCD-OEAKJJBVSA-N
XLogP4.48
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3-hydroxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 2048137
N-[(3-phenylmethoxyphenyl)methylideneamino]pyridine-2-carboxamide
CID 950938
N-[(Z)-pyridin-2-ylmethylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 5402476
N-[(E)-pyridin-2-ylmethylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 6888654
4-[[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid
CID 761739
4-fluoro-N-[(3-phenylmethoxyphenyl)methylideneamino]benzamide
CID 679117
N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 2047569
N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 5437376
N-(naphthalen-1-ylmethylideneamino)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 696745
N-[(Z)-naphthalen-1-ylmethylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 5395131
N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 6891374
4-hydroxy-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6900167

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (CID 6900035) is N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is O=C(N/N=C/c1cccc(OCc2ccccc2)c1)c1cc(-c2cccs2)[nH]n1.
What is the InChIKey of N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is ZUNVBZFIPFNTCD-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H18N4O2S/c27-22(20-13-19(24-25-20)21-10-5-11-29-21)26-23-14-17-8-4-9-18(12-17)28-15-16-6-2-1-3-7-16/h1-14H,15H2,(H,24,25)(H,26,27)/b23-14+.
What are the key properties of N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 402.48 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 6900035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).