5-[3-[(Z)-1-amino-3-imino-4,4-dimethylpent-1-enyl]cyclopentyl]-N-(3-ethyl-2-fluoro-4-methylsulfanylphenyl)-1H-pyrazol-3-amine;propane

About 5-[3-[(Z)-1-amino-3-imino-4,4-dimethylpent-1-enyl]cyclopentyl]-N-(3-ethyl-2-fluoro-4-methylsulfanylphenyl)-1H-pyrazol-3-amine;propane

5-[3-[(Z)-1-amino-3-imino-4,4-dimethylpent-1-enyl]cyclopentyl]-N-(3-ethyl-2-fluoro-4-methylsulfanylphenyl)-1H-pyrazol-3-amine;propane (PubChem CID 176949537) has the molecular formula C27H42FN5S and a molecular weight of 487.73 g/mol. Its IUPAC name is 5-[3-[(Z)-1-amino-3-imino-4,4-dimethylpent-1-enyl]cyclopentyl]-N-(3-ethyl-2-fluoro-4-methylsulfanylphenyl)-1H-pyrazol-3-amine;propane.

Molecular Properties

Compound Name	5-[3-[(Z)-1-amino-3-imino-4,4-dimethylpent-1-enyl]cyclopentyl]-N-(3-ethyl-2-fluoro-4-methylsulfanylphenyl)-1H-pyrazol-3-amine;propane
PubChem CID	176949537
Molecular Formula	C27H42FN5S
Molecular Weight	487.73 g/mol
Exact Mass	487.31
IUPAC Name	5-[3-[(Z)-1-amino-3-imino-4,4-dimethylpent-1-enyl]cyclopentyl]-N-(3-ethyl-2-fluoro-4-methylsulfanylphenyl)-1H-pyrazol-3-amine;propane
SMILES	CCC.[H]/N=C(/C=C(\N)C1CCC(c2cc(Nc3ccc(SC)c(CC)c3F)n[nH]2)C1)C(C)(C)C
InChI	InChI=1S/C24H34FN5S.C3H8/c1-6-16-20(31-5)10-9-18(23(16)25)28-22-13-19(29-30-22)15-8-7-14(11-15)17(26)12-21(27)24(2,3)4;1-3-2/h9-10,12-15,27H,6-8,11,26H2,1-5H3,(H2,28,29,30);3H2,1-2H3/b17-12-,27-21-;
InChIKey	DJGAIYGGHIFZAN-AEWPTZPMSA-N
XLogP	7.79
TPSA	90.58 Å²
H-Bond Donors	4
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.73
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(Z)-1-amino-3-imino-4,4-dimethylpent-1-enyl]cyclopentyl]-N-(3-ethyl-2-fluoro-4-methylsulfanylphenyl)-1H-pyrazol-3-amine;propane?

The IUPAC name of 5-[3-[(Z)-1-amino-3-imino-4,4-dimethylpent-1-enyl]cyclopentyl]-N-(3-ethyl-2-fluoro-4-methylsulfanylphenyl)-1H-pyrazol-3-amine;propane (CID 176949537) is 5-[3-[(Z)-1-amino-3-imino-4,4-dimethylpent-1-enyl]cyclopentyl]-N-(3-ethyl-2-fluoro-4-methylsulfanylphenyl)-1H-pyrazol-3-amine;propane.

What is the SMILES notation for 5-[3-[(Z)-1-amino-3-imino-4,4-dimethylpent-1-enyl]cyclopentyl]-N-(3-ethyl-2-fluoro-4-methylsulfanylphenyl)-1H-pyrazol-3-amine;propane?

The canonical SMILES for 5-[3-[(Z)-1-amino-3-imino-4,4-dimethylpent-1-enyl]cyclopentyl]-N-(3-ethyl-2-fluoro-4-methylsulfanylphenyl)-1H-pyrazol-3-amine;propane is CCC.[H]/N=C(/C=C(\N)C1CCC(c2cc(Nc3ccc(SC)c(CC)c3F)n[nH]2)C1)C(C)(C)C.

What is the InChIKey of 5-[3-[(Z)-1-amino-3-imino-4,4-dimethylpent-1-enyl]cyclopentyl]-N-(3-ethyl-2-fluoro-4-methylsulfanylphenyl)-1H-pyrazol-3-amine;propane?

The InChIKey is DJGAIYGGHIFZAN-AEWPTZPMSA-N. The full InChI is InChI=1S/C24H34FN5S.C3H8/c1-6-16-20(31-5)10-9-18(23(16)25)28-22-13-19(29-30-22)15-8-7-14(11-15)17(26)12-21(27)24(2,3)4;1-3-2/h9-10,12-15,27H,6-8,11,26H2,1-5H3,(H2,28,29,30);3H2,1-2H3/b17-12-,27-21-;.

What are the key properties of 5-[3-[(Z)-1-amino-3-imino-4,4-dimethylpent-1-enyl]cyclopentyl]-N-(3-ethyl-2-fluoro-4-methylsulfanylphenyl)-1H-pyrazol-3-amine;propane?

5-[3-[(Z)-1-amino-3-imino-4,4-dimethylpent-1-enyl]cyclopentyl]-N-(3-ethyl-2-fluoro-4-methylsulfanylphenyl)-1H-pyrazol-3-amine;propane has a molecular weight of 487.73 g/mol, XLogP of 7.79, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(Z)-1-amino-3-imino-4,4-dimethylpent-1-enyl]cyclopentyl]-N-(3-ethyl-2-fluoro-4-methylsulfanylphenyl)-1H-pyrazol-3-amine;propane is sourced from PubChem (CID 176949537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).