(1Z)-1-[3-(4-benzylphenyl)-1-[(3S)-heptan-3-yl]-5-methylidenepyrazol-4-ylidene]ethanamine

C26H33N3 — CID 130446247

IUPAC(1Z)-1-[3-(4-benzylphenyl)-1-[(3S)-heptan-3-yl]-5-methylidenepyrazol-4-ylidene]ethanamine
SMILESC=c1/c(=C(\C)N)c(-c2ccc(Cc3ccccc3)cc2)nn1[C@@H](CC)CCCC
InChIInChI=1S/C26H33N3/c1-5-7-13-24(6-2)29-20(4)25(19(3)27)26(28-29)23-16-14-22(15-17-23)18-21-11-9-8-10-12-21/h8-12,14-17,24H,4-7,13,18,27H2,1-3H3/b25-19-/t24-/m0/s1
InChIKeyUOGBDDVUPLMHRY-IAZSPCOPSA-N
MW387.57 g/mol
LogP4.78
Rot. Bonds8

About (1Z)-1-[3-(4-benzylphenyl)-1-[(3S)-heptan-3-yl]-5-methylidenepyrazol-4-ylidene]ethanamine

(1Z)-1-[3-(4-benzylphenyl)-1-[(3S)-heptan-3-yl]-5-methylidenepyrazol-4-ylidene]ethanamine (PubChem CID 130446247) has the molecular formula C26H33N3 and a molecular weight of 387.57 g/mol. Its IUPAC name is (1Z)-1-[3-(4-benzylphenyl)-1-[(3S)-heptan-3-yl]-5-methylidenepyrazol-4-ylidene]ethanamine.

Molecular Properties

Compound Name(1Z)-1-[3-(4-benzylphenyl)-1-[(3S)-heptan-3-yl]-5-methylidenepyrazol-4-ylidene]ethanamine
PubChem CID130446247
Molecular FormulaC26H33N3
Molecular Weight387.57 g/mol
Exact Mass387.27
IUPAC Name(1Z)-1-[3-(4-benzylphenyl)-1-[(3S)-heptan-3-yl]-5-methylidenepyrazol-4-ylidene]ethanamine
SMILESC=c1/c(=C(\C)N)c(-c2ccc(Cc3ccccc3)cc2)nn1[C@@H](CC)CCCC
InChIInChI=1S/C26H33N3/c1-5-7-13-24(6-2)29-20(4)25(19(3)27)26(28-29)23-16-14-22(15-17-23)18-21-11-9-8-10-12-21/h8-12,14-17,24H,4-7,13,18,27H2,1-3H3/b25-19-/t24-/m0/s1
InChIKeyUOGBDDVUPLMHRY-IAZSPCOPSA-N
XLogP4.78
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-benzylphenyl)-1-nonan-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 155724782
2-[(3R)-octan-3-yl]isoindole-1,3-dione
CID 102066617
2-decan-5-ylbenzotriazole
CID 10264563
2-(1-aminohexan-2-yl)isoindole-1,3-dione
CID 80703930
1,4-bis(4-benzylphenyl)benzene
CID 58251041
5-amino-1-[1-(cyanomethylamino)octan-3-yl]-3-phenylpyrazole-4-carboxamide
CID 155461403
(3S)-3-(5-phenyltetrazol-2-yl)heptan-1-ol
CID 102325180
2-(4-phenylphenyl)hexan-1-amine
CID 121467477
5-chloro-4-methyl-1-pentan-3-yl-3-phenylpyrazole
CID 113460245
(3S)-3-benzyl-2-[(3R)-heptan-3-yl]-3-hydroxyisoindol-1-one
CID 94844196
(5-benzyl-1-butyltriazol-4-yl)methanol
CID 82205364
1-benzyl-4-[(4-benzylphenyl)methyl]benzene;1,4-dibenzylbenzene;ethane
CID 158067654

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[3-(4-benzylphenyl)-1-[(3S)-heptan-3-yl]-5-methylidenepyrazol-4-ylidene]ethanamine?
The IUPAC name of (1Z)-1-[3-(4-benzylphenyl)-1-[(3S)-heptan-3-yl]-5-methylidenepyrazol-4-ylidene]ethanamine (CID 130446247) is (1Z)-1-[3-(4-benzylphenyl)-1-[(3S)-heptan-3-yl]-5-methylidenepyrazol-4-ylidene]ethanamine.
What is the SMILES notation for (1Z)-1-[3-(4-benzylphenyl)-1-[(3S)-heptan-3-yl]-5-methylidenepyrazol-4-ylidene]ethanamine?
The canonical SMILES for (1Z)-1-[3-(4-benzylphenyl)-1-[(3S)-heptan-3-yl]-5-methylidenepyrazol-4-ylidene]ethanamine is C=c1/c(=C(\C)N)c(-c2ccc(Cc3ccccc3)cc2)nn1[C@@H](CC)CCCC.
What is the InChIKey of (1Z)-1-[3-(4-benzylphenyl)-1-[(3S)-heptan-3-yl]-5-methylidenepyrazol-4-ylidene]ethanamine?
The InChIKey is UOGBDDVUPLMHRY-IAZSPCOPSA-N. The full InChI is InChI=1S/C26H33N3/c1-5-7-13-24(6-2)29-20(4)25(19(3)27)26(28-29)23-16-14-22(15-17-23)18-21-11-9-8-10-12-21/h8-12,14-17,24H,4-7,13,18,27H2,1-3H3/b25-19-/t24-/m0/s1.
What are the key properties of (1Z)-1-[3-(4-benzylphenyl)-1-[(3S)-heptan-3-yl]-5-methylidenepyrazol-4-ylidene]ethanamine?
(1Z)-1-[3-(4-benzylphenyl)-1-[(3S)-heptan-3-yl]-5-methylidenepyrazol-4-ylidene]ethanamine has a molecular weight of 387.57 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[3-(4-benzylphenyl)-1-[(3S)-heptan-3-yl]-5-methylidenepyrazol-4-ylidene]ethanamine is sourced from PubChem (CID 130446247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).