(1E,3E)-1-chloro-4-[3-[3-(methylamino)-1H-pyrazol-5-yl]cyclopentyl]oxybuta-1,3-diene-1,4-diamine

C13H20ClN5O — CID 170612506

IUPAC(1E,3E)-1-chloro-4-[3-[3-(methylamino)-1H-pyrazol-5-yl]cyclopentyl]oxybuta-1,3-diene-1,4-diamine
SMILESCNc1cc(C2CCC(O/C(N)=C/C=C(\N)Cl)C2)[nH]n1
InChIInChI=1S/C13H20ClN5O/c1-17-13-7-10(18-19-13)8-2-3-9(6-8)20-12(16)5-4-11(14)15/h4-5,7-9H,2-3,6,15-16H2,1H3,(H2,17,18,19)/b11-4-,12-5+
InChIKeyVUIBZGDVIHRYQB-NKXDNZRASA-N
MW297.79 g/mol
LogP1.94
Rot. Bonds5

About (1E,3E)-1-chloro-4-[3-[3-(methylamino)-1H-pyrazol-5-yl]cyclopentyl]oxybuta-1,3-diene-1,4-diamine

(1E,3E)-1-chloro-4-[3-[3-(methylamino)-1H-pyrazol-5-yl]cyclopentyl]oxybuta-1,3-diene-1,4-diamine (PubChem CID 170612506) has the molecular formula C13H20ClN5O and a molecular weight of 297.79 g/mol. Its IUPAC name is (1E,3E)-1-chloro-4-[3-[3-(methylamino)-1H-pyrazol-5-yl]cyclopentyl]oxybuta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1E,3E)-1-chloro-4-[3-[3-(methylamino)-1H-pyrazol-5-yl]cyclopentyl]oxybuta-1,3-diene-1,4-diamine
PubChem CID170612506
Molecular FormulaC13H20ClN5O
Molecular Weight297.79 g/mol
Exact Mass297.14
IUPAC Name(1E,3E)-1-chloro-4-[3-[3-(methylamino)-1H-pyrazol-5-yl]cyclopentyl]oxybuta-1,3-diene-1,4-diamine
SMILESCNc1cc(C2CCC(O/C(N)=C/C=C(\N)Cl)C2)[nH]n1
InChIInChI=1S/C13H20ClN5O/c1-17-13-7-10(18-19-13)8-2-3-9(6-8)20-12(16)5-4-11(14)15/h4-5,7-9H,2-3,6,15-16H2,1H3,(H2,17,18,19)/b11-4-,12-5+
InChIKeyVUIBZGDVIHRYQB-NKXDNZRASA-N
XLogP1.94
TPSA101.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3S)-3-[3-[[3-(methylamino)-1,2,4-triazin-5-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 168895214
[3-[3-(2-fluoro-4-sulfamoylanilino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 177076305
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
[3-[3-(4-sulfamoylanilino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176874944
[(1R)-3-[3-[[(Z)-4-amino-5-methoxy-2-methyliminopent-3-enoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 168911667
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
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
[(1S,3R)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-2-amino-3-methylbutanoate
CID 164879612
[(1R,3S)-3-[3-[[2-(2-sulfamoylphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate
CID 154616396
[3-[3-[(1-methylsulfonylpiperidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 177076440

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1-chloro-4-[3-[3-(methylamino)-1H-pyrazol-5-yl]cyclopentyl]oxybuta-1,3-diene-1,4-diamine?
The IUPAC name of (1E,3E)-1-chloro-4-[3-[3-(methylamino)-1H-pyrazol-5-yl]cyclopentyl]oxybuta-1,3-diene-1,4-diamine (CID 170612506) is (1E,3E)-1-chloro-4-[3-[3-(methylamino)-1H-pyrazol-5-yl]cyclopentyl]oxybuta-1,3-diene-1,4-diamine.
What is the SMILES notation for (1E,3E)-1-chloro-4-[3-[3-(methylamino)-1H-pyrazol-5-yl]cyclopentyl]oxybuta-1,3-diene-1,4-diamine?
The canonical SMILES for (1E,3E)-1-chloro-4-[3-[3-(methylamino)-1H-pyrazol-5-yl]cyclopentyl]oxybuta-1,3-diene-1,4-diamine is CNc1cc(C2CCC(O/C(N)=C/C=C(\N)Cl)C2)[nH]n1.
What is the InChIKey of (1E,3E)-1-chloro-4-[3-[3-(methylamino)-1H-pyrazol-5-yl]cyclopentyl]oxybuta-1,3-diene-1,4-diamine?
The InChIKey is VUIBZGDVIHRYQB-NKXDNZRASA-N. The full InChI is InChI=1S/C13H20ClN5O/c1-17-13-7-10(18-19-13)8-2-3-9(6-8)20-12(16)5-4-11(14)15/h4-5,7-9H,2-3,6,15-16H2,1H3,(H2,17,18,19)/b11-4-,12-5+.
What are the key properties of (1E,3E)-1-chloro-4-[3-[3-(methylamino)-1H-pyrazol-5-yl]cyclopentyl]oxybuta-1,3-diene-1,4-diamine?
(1E,3E)-1-chloro-4-[3-[3-(methylamino)-1H-pyrazol-5-yl]cyclopentyl]oxybuta-1,3-diene-1,4-diamine has a molecular weight of 297.79 g/mol, XLogP of 1.94, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1-chloro-4-[3-[3-(methylamino)-1H-pyrazol-5-yl]cyclopentyl]oxybuta-1,3-diene-1,4-diamine is sourced from PubChem (CID 170612506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).