methyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate

C6H9N3O2 — CID 70096824

IUPACmethyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]ncc1CN
InChIInChI=1S/C6H9N3O2/c1-11-6(10)5-4(2-7)3-8-9-5/h3H,2,7H2,1H3,(H,8,9)
InChIKeyMVHKGWAHLAQGEJ-UHFFFAOYSA-N
MW155.16 g/mol
LogP-0.34
Rot. Bonds2

About methyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate

methyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate (PubChem CID 70096824) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is methyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate
PubChem CID70096824
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Namemethyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]ncc1CN
InChIInChI=1S/C6H9N3O2/c1-11-6(10)5-4(2-7)3-8-9-5/h3H,2,7H2,1H3,(H,8,9)
InChIKeyMVHKGWAHLAQGEJ-UHFFFAOYSA-N
XLogP-0.34
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-methoxycarbonyl-1H-pyrazol-4-yl)acetic acid
CID 83876349
methyl 4-(3-hydroxyprop-1-ynyl)-1H-pyrazole-5-carboxylate
CID 169484983
methyl 4-(2-piperazin-1-ylethyl)-1H-pyrazole-5-carboxylate
CID 83898084
1-[4-(aminomethyl)-1H-pyrazol-5-yl]-3-tert-butylurea
CID 79503933
methyl 4-(3,3-dimethylbutanoylamino)-1H-pyrazole-5-carboxylate
CID 154947792
methyl 7-(aminomethyl)-2H-indazole-3-carboxylate
CID 84778319
ethyl 4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-carboxylate
CID 115904616
methyl 4-[4-(methylamino)but-1-ynyl]-1H-pyrazole-5-carboxylate
CID 170464268
methyl 4-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylate
CID 56895705
methyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-1H-pyrazole-5-carboxylate
CID 171866089
3-(5-methoxycarbonyl-1H-pyrazol-4-yl)butanoic acid
CID 83885715
methyl 4-[(2-naphthalen-1-ylacetyl)amino]-1H-pyrazole-5-carboxylate
CID 52941226

Frequently Asked Questions

What is the IUPAC name of methyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate (CID 70096824) is methyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate is COC(=O)c1[nH]ncc1CN.
What is the InChIKey of methyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate?
The InChIKey is MVHKGWAHLAQGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-11-6(10)5-4(2-7)3-8-9-5/h3H,2,7H2,1H3,(H,8,9).
What are the key properties of methyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate?
methyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate has a molecular weight of 155.16 g/mol, XLogP of -0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 70096824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).