N-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-oxo-2,3-dihydroindazol-1-ium-5-amine

C21H27FN7O2+ — CID 176949696

IUPACN-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-oxo-2,3-dihydroindazol-1-ium-5-amine
SMILES[H]/N=C/C(=C(\N)OC1CCC(c2cc(Nc3ccc4c(c3F)CN[N+]4=O)n[nH]2)C1)C(C)C
InChIInChI=1S/C21H27FN7O2/c1-11(2)14(9-23)21(24)31-13-4-3-12(7-13)17-8-19(28-27-17)26-16-5-6-18-15(20(16)22)10-25-29(18)30/h5-6,8-9,11-13,23H,3-4,7,10,24H2,1-2H3,(H,25,30)(H2,26,27,28)/q+1/b21-14-,23-9+
InChIKeyIDEQEAODLQVBHU-YIXKRVHUSA-N
MW428.49 g/mol
LogP3.85
Rot. Bonds7

About N-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-oxo-2,3-dihydroindazol-1-ium-5-amine

N-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-oxo-2,3-dihydroindazol-1-ium-5-amine (PubChem CID 176949696) has the molecular formula C21H27FN7O2+ and a molecular weight of 428.49 g/mol. Its IUPAC name is N-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-oxo-2,3-dihydroindazol-1-ium-5-amine.

Molecular Properties

Compound NameN-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-oxo-2,3-dihydroindazol-1-ium-5-amine
PubChem CID176949696
Molecular FormulaC21H27FN7O2+
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC NameN-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-oxo-2,3-dihydroindazol-1-ium-5-amine
SMILES[H]/N=C/C(=C(\N)OC1CCC(c2cc(Nc3ccc4c(c3F)CN[N+]4=O)n[nH]2)C1)C(C)C
InChIInChI=1S/C21H27FN7O2/c1-11(2)14(9-23)21(24)31-13-4-3-12(7-13)17-8-19(28-27-17)26-16-5-6-18-15(20(16)22)10-25-29(18)30/h5-6,8-9,11-13,23H,3-4,7,10,24H2,1-2H3,(H,25,30)(H2,26,27,28)/q+1/b21-14-,23-9+
InChIKeyIDEQEAODLQVBHU-YIXKRVHUSA-N
XLogP3.85
TPSA131.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-2,3-dihydro-1,2-benzothiazol-5-amine
CID 176949455
N-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-amine
CID 176949707
cesium;N-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-amine;carbanide
CID 176949706
[3-[3-[(4-fluoro-2-oxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 2-methylpropanoate
CID 176714774
[3-[3-(2-fluoro-4-sulfamoylanilino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 177076305
[3-[3-[3-(aminomethyl)-2-fluoroanilino]-1H-pyrazol-5-yl]cyclopentyl] (Z,1E)-N-methylidene-2-propan-2-ylbut-2-enehydrazonate
CID 176949501
[(1S,3R)-3-[3-[(4-fluoro-2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
CID 176714749
5-(3-ethenoxycyclopentyl)-N-(4-fluoro-1,3-dihydro-2-benzothiophen-5-yl)-1H-pyrazol-3-amine
CID 176714746
[(1S,3R)-3-[3-[(4-fluoro-2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-ethyl-N-methylcarbamate
CID 176714882
[3-[3-(3-ethyl-2-fluoro-4-methylsulfanylanilino)-1H-pyrazol-5-yl]cyclopentyl] (NZ,1E)-N-ethylidene-2-methylbutanehydrazonate
CID 176949673
[(1S,3R)-3-[3-[(6-fluoro-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176714713
(1E,3E)-1-chloro-4-[3-[3-(methylamino)-1H-pyrazol-5-yl]cyclopentyl]oxybuta-1,3-diene-1,4-diamine
CID 170612506

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-oxo-2,3-dihydroindazol-1-ium-5-amine?
The IUPAC name of N-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-oxo-2,3-dihydroindazol-1-ium-5-amine (CID 176949696) is N-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-oxo-2,3-dihydroindazol-1-ium-5-amine.
What is the SMILES notation for N-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-oxo-2,3-dihydroindazol-1-ium-5-amine?
The canonical SMILES for N-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-oxo-2,3-dihydroindazol-1-ium-5-amine is [H]/N=C/C(=C(\N)OC1CCC(c2cc(Nc3ccc4c(c3F)CN[N+]4=O)n[nH]2)C1)C(C)C.
What is the InChIKey of N-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-oxo-2,3-dihydroindazol-1-ium-5-amine?
The InChIKey is IDEQEAODLQVBHU-YIXKRVHUSA-N. The full InChI is InChI=1S/C21H27FN7O2/c1-11(2)14(9-23)21(24)31-13-4-3-12(7-13)17-8-19(28-27-17)26-16-5-6-18-15(20(16)22)10-25-29(18)30/h5-6,8-9,11-13,23H,3-4,7,10,24H2,1-2H3,(H,25,30)(H2,26,27,28)/q+1/b21-14-,23-9+.
What are the key properties of N-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-oxo-2,3-dihydroindazol-1-ium-5-amine?
N-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-oxo-2,3-dihydroindazol-1-ium-5-amine has a molecular weight of 428.49 g/mol, XLogP of 3.85, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-oxo-2,3-dihydroindazol-1-ium-5-amine is sourced from PubChem (CID 176949696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).