methyl 2-[2-(aminomethyl)-3-chloroprop-2-enyl]pyrazole-3-carboxylate

C9H12ClN3O2 — CID 154983937

IUPACmethyl 2-[2-(aminomethyl)-3-chloroprop-2-enyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccnn1CC(=CCl)CN
InChIInChI=1S/C9H12ClN3O2/c1-15-9(14)8-2-3-12-13(8)6-7(4-10)5-11/h2-4H,5-6,11H2,1H3
InChIKeyVNKMRVKIAPFBAZ-UHFFFAOYSA-N
MW229.67 g/mol
LogP0.75
Rot. Bonds4

About methyl 2-[2-(aminomethyl)-3-chloroprop-2-enyl]pyrazole-3-carboxylate

methyl 2-[2-(aminomethyl)-3-chloroprop-2-enyl]pyrazole-3-carboxylate (PubChem CID 154983937) has the molecular formula C9H12ClN3O2 and a molecular weight of 229.67 g/mol. Its IUPAC name is methyl 2-[2-(aminomethyl)-3-chloroprop-2-enyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(aminomethyl)-3-chloroprop-2-enyl]pyrazole-3-carboxylate
PubChem CID154983937
Molecular FormulaC9H12ClN3O2
Molecular Weight229.67 g/mol
Exact Mass229.06
IUPAC Namemethyl 2-[2-(aminomethyl)-3-chloroprop-2-enyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccnn1CC(=CCl)CN
InChIInChI=1S/C9H12ClN3O2/c1-15-9(14)8-2-3-12-13(8)6-7(4-10)5-11/h2-4H,5-6,11H2,1H3
InChIKeyVNKMRVKIAPFBAZ-UHFFFAOYSA-N
XLogP0.75
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.67
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate
CID 158658547
methyl 2-[2-(2-prop-2-ynoxyethoxy)ethyl]pyrazole-3-carboxylate
CID 166118015
ethyl 2-(fluoromethyl)pyrazole-3-carboxylate
CID 140995866
methyl 2-[(Z)-ethoxymethylideneamino]pyrazole-3-carboxylate
CID 45089436
1-O-tert-butyl 5-O-methyl pyrazole-1,5-dicarboxylate
CID 141109571
tert-butyl N-[1-(5-chloropyrazol-1-yl)-2-methylpropan-2-yl]carbamate
CID 178139555
2-(carboxymethyl)pyrazole-3-carboxylic acid
CID 19485803
ethyl 2-[2-(dimethylamino)ethyl]pyrazole-3-carboxylate
CID 155487137
2-[5-(ethylcarbamoyl)pyrazol-1-yl]acetic acid
CID 19482640
2-[5-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19482601
tert-butyl N-[(E)-2-[[5-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate;2-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrazole-3-carboxylic acid;2-methylpropan-2-amine
CID 163758813
2-[2-[(5-ethoxycarbonyl-3-methoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485423

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(aminomethyl)-3-chloroprop-2-enyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 2-[2-(aminomethyl)-3-chloroprop-2-enyl]pyrazole-3-carboxylate (CID 154983937) is methyl 2-[2-(aminomethyl)-3-chloroprop-2-enyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(aminomethyl)-3-chloroprop-2-enyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 2-[2-(aminomethyl)-3-chloroprop-2-enyl]pyrazole-3-carboxylate is COC(=O)c1ccnn1CC(=CCl)CN.
What is the InChIKey of methyl 2-[2-(aminomethyl)-3-chloroprop-2-enyl]pyrazole-3-carboxylate?
The InChIKey is VNKMRVKIAPFBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O2/c1-15-9(14)8-2-3-12-13(8)6-7(4-10)5-11/h2-4H,5-6,11H2,1H3.
What are the key properties of methyl 2-[2-(aminomethyl)-3-chloroprop-2-enyl]pyrazole-3-carboxylate?
methyl 2-[2-(aminomethyl)-3-chloroprop-2-enyl]pyrazole-3-carboxylate has a molecular weight of 229.67 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(aminomethyl)-3-chloroprop-2-enyl]pyrazole-3-carboxylate is sourced from PubChem (CID 154983937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).