N-cyclopropyl-5-[2-(4-phenylmethoxyphenyl)pyrazol-3-yl]-2-propanimidoylaniline

C28H28N4O — CID 143218405

IUPACN-cyclopropyl-5-[2-(4-phenylmethoxyphenyl)pyrazol-3-yl]-2-propanimidoylaniline
SMILES[H]/N=C(\CC)c1ccc(-c2ccnn2-c2ccc(OCc3ccccc3)cc2)cc1NC1CC1
InChIInChI=1S/C28H28N4O/c1-2-26(29)25-15-8-21(18-27(25)31-22-9-10-22)28-16-17-30-32(28)23-11-13-24(14-12-23)33-19-20-6-4-3-5-7-20/h3-8,11-18,22,29,31H,2,9-10,19H2,1H3/b29-26+
InChIKeyHSCUPVULHFNNFE-PBBVDAKRSA-N
MW436.56 g/mol
LogP6.47
Rot. Bonds9

About N-cyclopropyl-5-[2-(4-phenylmethoxyphenyl)pyrazol-3-yl]-2-propanimidoylaniline

N-cyclopropyl-5-[2-(4-phenylmethoxyphenyl)pyrazol-3-yl]-2-propanimidoylaniline (PubChem CID 143218405) has the molecular formula C28H28N4O and a molecular weight of 436.56 g/mol. Its IUPAC name is N-cyclopropyl-5-[2-(4-phenylmethoxyphenyl)pyrazol-3-yl]-2-propanimidoylaniline.

Molecular Properties

Compound NameN-cyclopropyl-5-[2-(4-phenylmethoxyphenyl)pyrazol-3-yl]-2-propanimidoylaniline
PubChem CID143218405
Molecular FormulaC28H28N4O
Molecular Weight436.56 g/mol
Exact Mass436.23
IUPAC NameN-cyclopropyl-5-[2-(4-phenylmethoxyphenyl)pyrazol-3-yl]-2-propanimidoylaniline
SMILES[H]/N=C(\CC)c1ccc(-c2ccnn2-c2ccc(OCc3ccccc3)cc2)cc1NC1CC1
InChIInChI=1S/C28H28N4O/c1-2-26(29)25-15-8-21(18-27(25)31-22-9-10-22)28-16-17-30-32(28)23-11-13-24(14-12-23)33-19-20-6-4-3-5-7-20/h3-8,11-18,22,29,31H,2,9-10,19H2,1H3/b29-26+
InChIKeyHSCUPVULHFNNFE-PBBVDAKRSA-N
XLogP6.47
TPSA62.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-[5-(5-phenylmethoxy-2-pyridinyl)pyrazol-1-yl]pyridine
CID 141118052
N-benzyl-4-[5-[2,4-bis(phenylmethoxy)phenyl]pyrazol-1-yl]benzamide
CID 11613862
2-methyl-4-(2-phenylpyrazol-3-yl)aniline
CID 107331021
1-methyl-5-(3-phenylmethoxyphenyl)pyrazole
CID 175709836
N-[2-(methylamino)-5-phenylmethoxybenzenecarboximidoyl]-1-piperidin-4-ylpyrazole-4-carboxamide
CID 173481026
3-(4-phenylmethoxyphenoxy)pyrrolidine;hydrochloride
CID 18357130
4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide
CID 46244209
N-cyclopropyl-4-methyl-2-[(4-phenylmethoxybenzoyl)amino]benzamide
CID 154339440
2-methoxy-3-[3-methoxy-5-(4-phenylmethoxyphenyl)pyrazol-1-yl]pyridine
CID 141089711
methyl 4-(cyclohexylamino)-3-[(4-phenylmethoxybenzoyl)amino]benzoate
CID 22660798
4-[(4-phenylmethoxyphenyl)methylamino]cyclohexan-1-ol
CID 163349895
1-[3-(2-phenylpyrazol-3-yl)phenyl]propan-1-one
CID 107331042

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-[2-(4-phenylmethoxyphenyl)pyrazol-3-yl]-2-propanimidoylaniline?
The IUPAC name of N-cyclopropyl-5-[2-(4-phenylmethoxyphenyl)pyrazol-3-yl]-2-propanimidoylaniline (CID 143218405) is N-cyclopropyl-5-[2-(4-phenylmethoxyphenyl)pyrazol-3-yl]-2-propanimidoylaniline.
What is the SMILES notation for N-cyclopropyl-5-[2-(4-phenylmethoxyphenyl)pyrazol-3-yl]-2-propanimidoylaniline?
The canonical SMILES for N-cyclopropyl-5-[2-(4-phenylmethoxyphenyl)pyrazol-3-yl]-2-propanimidoylaniline is [H]/N=C(\CC)c1ccc(-c2ccnn2-c2ccc(OCc3ccccc3)cc2)cc1NC1CC1.
What is the InChIKey of N-cyclopropyl-5-[2-(4-phenylmethoxyphenyl)pyrazol-3-yl]-2-propanimidoylaniline?
The InChIKey is HSCUPVULHFNNFE-PBBVDAKRSA-N. The full InChI is InChI=1S/C28H28N4O/c1-2-26(29)25-15-8-21(18-27(25)31-22-9-10-22)28-16-17-30-32(28)23-11-13-24(14-12-23)33-19-20-6-4-3-5-7-20/h3-8,11-18,22,29,31H,2,9-10,19H2,1H3/b29-26+.
What are the key properties of N-cyclopropyl-5-[2-(4-phenylmethoxyphenyl)pyrazol-3-yl]-2-propanimidoylaniline?
N-cyclopropyl-5-[2-(4-phenylmethoxyphenyl)pyrazol-3-yl]-2-propanimidoylaniline has a molecular weight of 436.56 g/mol, XLogP of 6.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5-[2-(4-phenylmethoxyphenyl)pyrazol-3-yl]-2-propanimidoylaniline is sourced from PubChem (CID 143218405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).