5-[3-[(E)-1-[(Z)-4,4-dimethylpent-2-en-3-yl]oxybut-1-enyl]cyclopentyl]-N-[4-ethyl-3-(methylsulfinothioylmethyl)phenyl]-1H-pyrazol-3-amine;ethane

C31H49N3OS2 — CID 176949760

IUPAC5-[3-[(E)-1-[(Z)-4,4-dimethylpent-2-en-3-yl]oxybut-1-enyl]cyclopentyl]-N-[4-ethyl-3-(methylsulfinothioylmethyl)phenyl]-1H-pyrazol-3-amine;ethane
SMILESC/C=C(\O/C(=C/CC)C1CCC(c2cc(Nc3ccc(CC)c(CS(C)=S)c3)n[nH]2)C1)C(C)(C)C.CC
InChIInChI=1S/C29H43N3OS2.C2H6/c1-8-11-26(33-27(10-3)29(4,5)6)22-13-12-21(16-22)25-18-28(32-31-25)30-24-15-14-20(9-2)23(17-24)19-35(7)34;1-2/h10-11,14-15,17-18,21-22H,8-9,12-13,16,19H2,1-7H3,(H2,30,31,32);1-2H3/b26-11+,27-10-;
InChIKeyNCNBISWBJYMZGB-ICIGWBBCSA-N
MW543.89 g/mol
LogP9.10
Rot. Bonds10

About 5-[3-[(E)-1-[(Z)-4,4-dimethylpent-2-en-3-yl]oxybut-1-enyl]cyclopentyl]-N-[4-ethyl-3-(methylsulfinothioylmethyl)phenyl]-1H-pyrazol-3-amine;ethane

5-[3-[(E)-1-[(Z)-4,4-dimethylpent-2-en-3-yl]oxybut-1-enyl]cyclopentyl]-N-[4-ethyl-3-(methylsulfinothioylmethyl)phenyl]-1H-pyrazol-3-amine;ethane (PubChem CID 176949760) has the molecular formula C31H49N3OS2 and a molecular weight of 543.89 g/mol. Its IUPAC name is 5-[3-[(E)-1-[(Z)-4,4-dimethylpent-2-en-3-yl]oxybut-1-enyl]cyclopentyl]-N-[4-ethyl-3-(methylsulfinothioylmethyl)phenyl]-1H-pyrazol-3-amine;ethane.

Molecular Properties

Compound Name5-[3-[(E)-1-[(Z)-4,4-dimethylpent-2-en-3-yl]oxybut-1-enyl]cyclopentyl]-N-[4-ethyl-3-(methylsulfinothioylmethyl)phenyl]-1H-pyrazol-3-amine;ethane
PubChem CID176949760
Molecular FormulaC31H49N3OS2
Molecular Weight543.89 g/mol
Exact Mass543.33
IUPAC Name5-[3-[(E)-1-[(Z)-4,4-dimethylpent-2-en-3-yl]oxybut-1-enyl]cyclopentyl]-N-[4-ethyl-3-(methylsulfinothioylmethyl)phenyl]-1H-pyrazol-3-amine;ethane
SMILESC/C=C(\O/C(=C/CC)C1CCC(c2cc(Nc3ccc(CC)c(CS(C)=S)c3)n[nH]2)C1)C(C)(C)C.CC
InChIInChI=1S/C29H43N3OS2.C2H6/c1-8-11-26(33-27(10-3)29(4,5)6)22-13-12-21(16-22)25-18-28(32-31-25)30-24-15-14-20(9-2)23(17-24)19-35(7)34;1-2/h10-11,14-15,17-18,21-22H,8-9,12-13,16,19H2,1-7H3,(H2,30,31,32);1-2H3/b26-11+,27-10-;
InChIKeyNCNBISWBJYMZGB-ICIGWBBCSA-N
XLogP9.10
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.89
LogP ≤ 59.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 5-[3-[(E)-1-[(Z)-4,4-dimethylpent-2-en-3-yl]oxybut-1-enyl]cyclopentyl]-N-[4-ethyl-3-(methylsulfinothioylmethyl)phenyl]-1H-pyrazol-3-amine;ethane with MolForge

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Related Compounds

5-[3-[(E)-1-[(E)-2,2-dimethylhept-3-en-3-yl]oxybut-1-enyl]cyclopentyl]-N-(3-ethyl-2-fluoro-4-propylphenyl)-1H-pyrazol-3-amine
CID 176949531
(Z)-2-[(E)-1-[3-[3-[(4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]but-1-enoxy]but-2-en-1-ol
CID 176949480
N-[4-butyl-2-fluoro-3-(methylaminomethyl)phenyl]-5-[3-[(4E,6Z)-2,2-dimethyl-3-methylidenenona-4,6-dien-4-yl]oxycyclopentyl]-1H-pyrazol-3-amine
CID 176949695
2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenoxy]-N-[2-(diethylamino)ethyl]acetamide
CID 59758135
3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]propanoyl-methylazanium
CID 143702294
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
cis-(1R,3S)-3-[3-[(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentan-1-ol
CID 170623566
[(1S,3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate
CID 177076304
3-[3-(3,4-dihydro-2H-thiochromen-6-ylamino)-1H-pyrazol-5-yl]cyclopentan-1-ol;hydrogen peroxide;methanol
CID 170623923
[(1S,3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176714690
2-N-[4-(2-aminopropan-2-yl)phenyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 71058238
N-tert-butyl-5-cyclopropyl-1H-pyrazol-3-amine
CID 63048865

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(E)-1-[(Z)-4,4-dimethylpent-2-en-3-yl]oxybut-1-enyl]cyclopentyl]-N-[4-ethyl-3-(methylsulfinothioylmethyl)phenyl]-1H-pyrazol-3-amine;ethane?
The IUPAC name of 5-[3-[(E)-1-[(Z)-4,4-dimethylpent-2-en-3-yl]oxybut-1-enyl]cyclopentyl]-N-[4-ethyl-3-(methylsulfinothioylmethyl)phenyl]-1H-pyrazol-3-amine;ethane (CID 176949760) is 5-[3-[(E)-1-[(Z)-4,4-dimethylpent-2-en-3-yl]oxybut-1-enyl]cyclopentyl]-N-[4-ethyl-3-(methylsulfinothioylmethyl)phenyl]-1H-pyrazol-3-amine;ethane.
What is the SMILES notation for 5-[3-[(E)-1-[(Z)-4,4-dimethylpent-2-en-3-yl]oxybut-1-enyl]cyclopentyl]-N-[4-ethyl-3-(methylsulfinothioylmethyl)phenyl]-1H-pyrazol-3-amine;ethane?
The canonical SMILES for 5-[3-[(E)-1-[(Z)-4,4-dimethylpent-2-en-3-yl]oxybut-1-enyl]cyclopentyl]-N-[4-ethyl-3-(methylsulfinothioylmethyl)phenyl]-1H-pyrazol-3-amine;ethane is C/C=C(\O/C(=C/CC)C1CCC(c2cc(Nc3ccc(CC)c(CS(C)=S)c3)n[nH]2)C1)C(C)(C)C.CC.
What is the InChIKey of 5-[3-[(E)-1-[(Z)-4,4-dimethylpent-2-en-3-yl]oxybut-1-enyl]cyclopentyl]-N-[4-ethyl-3-(methylsulfinothioylmethyl)phenyl]-1H-pyrazol-3-amine;ethane?
The InChIKey is NCNBISWBJYMZGB-ICIGWBBCSA-N. The full InChI is InChI=1S/C29H43N3OS2.C2H6/c1-8-11-26(33-27(10-3)29(4,5)6)22-13-12-21(16-22)25-18-28(32-31-25)30-24-15-14-20(9-2)23(17-24)19-35(7)34;1-2/h10-11,14-15,17-18,21-22H,8-9,12-13,16,19H2,1-7H3,(H2,30,31,32);1-2H3/b26-11+,27-10-;.
What are the key properties of 5-[3-[(E)-1-[(Z)-4,4-dimethylpent-2-en-3-yl]oxybut-1-enyl]cyclopentyl]-N-[4-ethyl-3-(methylsulfinothioylmethyl)phenyl]-1H-pyrazol-3-amine;ethane?
5-[3-[(E)-1-[(Z)-4,4-dimethylpent-2-en-3-yl]oxybut-1-enyl]cyclopentyl]-N-[4-ethyl-3-(methylsulfinothioylmethyl)phenyl]-1H-pyrazol-3-amine;ethane has a molecular weight of 543.89 g/mol, XLogP of 9.10, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(E)-1-[(Z)-4,4-dimethylpent-2-en-3-yl]oxybut-1-enyl]cyclopentyl]-N-[4-ethyl-3-(methylsulfinothioylmethyl)phenyl]-1H-pyrazol-3-amine;ethane is sourced from PubChem (CID 176949760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).