(3E)-3-(1-chloroethylidene)-5-(1-methylpyrazol-4-yl)-N-propyl-1H-pyrrol-2-imine

C13H17ClN4 — CID 144863038

IUPAC(3E)-3-(1-chloroethylidene)-5-(1-methylpyrazol-4-yl)-N-propyl-1H-pyrrol-2-imine
SMILESCCC/N=C1\NC(c2cnn(C)c2)=C\C1=C(\C)Cl
InChIInChI=1S/C13H17ClN4/c1-4-5-15-13-11(9(2)14)6-12(17-13)10-7-16-18(3)8-10/h6-8H,4-5H2,1-3H3,(H,15,17)/b11-9+
InChIKeyYDXPMULFWFPPOA-PKNBQFBNSA-N
MW264.76 g/mol
LogP2.69
Rot. Bonds3

About (3E)-3-(1-chloroethylidene)-5-(1-methylpyrazol-4-yl)-N-propyl-1H-pyrrol-2-imine

(3E)-3-(1-chloroethylidene)-5-(1-methylpyrazol-4-yl)-N-propyl-1H-pyrrol-2-imine (PubChem CID 144863038) has the molecular formula C13H17ClN4 and a molecular weight of 264.76 g/mol. Its IUPAC name is (3E)-3-(1-chloroethylidene)-5-(1-methylpyrazol-4-yl)-N-propyl-1H-pyrrol-2-imine.

Molecular Properties

Compound Name(3E)-3-(1-chloroethylidene)-5-(1-methylpyrazol-4-yl)-N-propyl-1H-pyrrol-2-imine
PubChem CID144863038
Molecular FormulaC13H17ClN4
Molecular Weight264.76 g/mol
Exact Mass264.11
IUPAC Name(3E)-3-(1-chloroethylidene)-5-(1-methylpyrazol-4-yl)-N-propyl-1H-pyrrol-2-imine
SMILESCCC/N=C1\NC(c2cnn(C)c2)=C\C1=C(\C)Cl
InChIInChI=1S/C13H17ClN4/c1-4-5-15-13-11(9(2)14)6-12(17-13)10-7-16-18(3)8-10/h6-8H,4-5H2,1-3H3,(H,15,17)/b11-9+
InChIKeyYDXPMULFWFPPOA-PKNBQFBNSA-N
XLogP2.69
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3E)-3-[[1-(3-cyano-1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]methylidene]-1H-pyrrol-2-ylidene]-N'-methylmethanimidamide
CID 137209325
cyclopropane;N'-methyl-2-[[[(E)-2-(1-methylpyrazol-4-yl)ethenyl]amino]methyl]-N-[(3E,5E)-7,7,7-trifluoro-4-methylhepta-1,3,5-trien-3-yl]prop-2-enimidamide
CID 144319122
7-fluoro-2-(1-methylpyrazol-4-yl)-4H-pyrido[1,2-a]pyrimidine
CID 151820760
6-(1-methylpyrazol-4-yl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106716261
6-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
CID 106776744
6-(1-propylpyrazol-4-yl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
CID 106776751
6-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 113868904
6-(1-ethylpyrazol-4-yl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
CID 113875991
N'-methyl-2-[[[(E)-2-(1-methylpyrazol-4-yl)ethenyl]amino]methyl]-N-[(3E,5E)-7,7,7-trifluoro-4-methylhepta-1,3,5-trien-3-yl]prop-2-enimidamide
CID 144319123
1-methyl-7-(1-methyl-1H-pyrazol-4-yl)-1,6-dihydropyrazolo[3,4-d]pyrrolo[2,3-b]pyridine
CID 58009932
4-(1-methylpyrazol-4-yl)-2H-pyrrol-5-amine
CID 58077624
(Z)-3-imino-1-(1-methylpyrazol-4-yl)prop-1-en-1-amine
CID 90288447

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(1-chloroethylidene)-5-(1-methylpyrazol-4-yl)-N-propyl-1H-pyrrol-2-imine?
The IUPAC name of (3E)-3-(1-chloroethylidene)-5-(1-methylpyrazol-4-yl)-N-propyl-1H-pyrrol-2-imine (CID 144863038) is (3E)-3-(1-chloroethylidene)-5-(1-methylpyrazol-4-yl)-N-propyl-1H-pyrrol-2-imine.
What is the SMILES notation for (3E)-3-(1-chloroethylidene)-5-(1-methylpyrazol-4-yl)-N-propyl-1H-pyrrol-2-imine?
The canonical SMILES for (3E)-3-(1-chloroethylidene)-5-(1-methylpyrazol-4-yl)-N-propyl-1H-pyrrol-2-imine is CCC/N=C1\NC(c2cnn(C)c2)=C\C1=C(\C)Cl.
What is the InChIKey of (3E)-3-(1-chloroethylidene)-5-(1-methylpyrazol-4-yl)-N-propyl-1H-pyrrol-2-imine?
The InChIKey is YDXPMULFWFPPOA-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H17ClN4/c1-4-5-15-13-11(9(2)14)6-12(17-13)10-7-16-18(3)8-10/h6-8H,4-5H2,1-3H3,(H,15,17)/b11-9+.
What are the key properties of (3E)-3-(1-chloroethylidene)-5-(1-methylpyrazol-4-yl)-N-propyl-1H-pyrrol-2-imine?
(3E)-3-(1-chloroethylidene)-5-(1-methylpyrazol-4-yl)-N-propyl-1H-pyrrol-2-imine has a molecular weight of 264.76 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(1-chloroethylidene)-5-(1-methylpyrazol-4-yl)-N-propyl-1H-pyrrol-2-imine is sourced from PubChem (CID 144863038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).