methyl 1-[2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazole-4-carboxylate

C9H12FN3O2 — CID 154983822

IUPACmethyl 1-[2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(CC(=CF)CN)c1
InChIInChI=1S/C9H12FN3O2/c1-15-9(14)8-4-12-13(6-8)5-7(2-10)3-11/h2,4,6H,3,5,11H2,1H3
InChIKeyXQNPOHLQDQEEGZ-UHFFFAOYSA-N
MW213.21 g/mol
LogP0.48
Rot. Bonds4

About methyl 1-[2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazole-4-carboxylate

methyl 1-[2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazole-4-carboxylate (PubChem CID 154983822) has the molecular formula C9H12FN3O2 and a molecular weight of 213.21 g/mol. Its IUPAC name is methyl 1-[2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazole-4-carboxylate
PubChem CID154983822
Molecular FormulaC9H12FN3O2
Molecular Weight213.21 g/mol
Exact Mass213.09
IUPAC Namemethyl 1-[2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(CC(=CF)CN)c1
InChIInChI=1S/C9H12FN3O2/c1-15-9(14)8-4-12-13(6-8)5-7(2-10)3-11/h2,4,6H,3,5,11H2,1H3
InChIKeyXQNPOHLQDQEEGZ-UHFFFAOYSA-N
XLogP0.48
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-propyl-1H-pyrazole-4-carboxylic acid
CID 6485386
1-ethyl-1H-pyrazole-4-carboxylic acid
CID 832221
ethyl 3-amino-1-methyl-1H-pyrazole-4-carboxylate
CID 252927
methyl 1-methyl-1H-pyrazole-4-carboxylate
CID 10130004
ethyl 1-methyl-1H-pyrazole-4-carboxylate
CID 11116265
2-(4-(methoxycarbonyl)-1H-pyrazol-1-yl)acetic acid
CID 19576734
1-(2-methylpropyl)-1H-pyrazole-4-carboxylic acid
CID 19620019
methyl 3-amino-1-methyl-1H-pyrazole-4-carboxylate
CID 20388928
ethyl 1-tert-butyl-5-iodo-1H-pyrazole-4-carboxylate
CID 67491466
1-(2-fluoroethyl)-1H-pyrazole-4-carboxylic acid
CID 68380102
ethyl 5-bromo-1-ethyl-1H-pyrazole-4-carboxylate
CID 89816380
ethyl 1-(piperidin-4-yl)-1H-pyrazole-4-carboxylate hydrochloride
CID 119057109

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazole-4-carboxylate?
The IUPAC name of methyl 1-[2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazole-4-carboxylate (CID 154983822) is methyl 1-[2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazole-4-carboxylate?
The canonical SMILES for methyl 1-[2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazole-4-carboxylate is COC(=O)c1cnn(CC(=CF)CN)c1.
What is the InChIKey of methyl 1-[2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazole-4-carboxylate?
The InChIKey is XQNPOHLQDQEEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3O2/c1-15-9(14)8-4-12-13(6-8)5-7(2-10)3-11/h2,4,6H,3,5,11H2,1H3.
What are the key properties of methyl 1-[2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazole-4-carboxylate?
methyl 1-[2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazole-4-carboxylate has a molecular weight of 213.21 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazole-4-carboxylate is sourced from PubChem (CID 154983822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).