tert-butyl 3-(aminomethyl)pyrazole-1-carboxylate

C9H15N3O2 — CID 53407742

IUPACtert-butyl 3-(aminomethyl)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(CN)n1
InChIInChI=1S/C9H15N3O2/c1-9(2,3)14-8(13)12-5-4-7(6-10)11-12/h4-5H,6,10H2,1-3H3
InChIKeyJWJUTEOCSPBLBV-UHFFFAOYSA-N
MW197.24 g/mol
LogP1.12
Rot. Bonds1

About tert-butyl 3-(aminomethyl)pyrazole-1-carboxylate

tert-butyl 3-(aminomethyl)pyrazole-1-carboxylate (PubChem CID 53407742) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is tert-butyl 3-(aminomethyl)pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(aminomethyl)pyrazole-1-carboxylate
PubChem CID53407742
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Nametert-butyl 3-(aminomethyl)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(CN)n1
InChIInChI=1S/C9H15N3O2/c1-9(2,3)14-8(13)12-5-4-7(6-10)11-12/h4-5H,6,10H2,1-3H3
InChIKeyJWJUTEOCSPBLBV-UHFFFAOYSA-N
XLogP1.12
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[(4-iodophenoxy)methyl]pyrazole-1-carboxylate
CID 171845899
tert-butyl 3-ethynylpyrazole-1-carboxylate
CID 150227758
tert-butyl 3-[(2S)-3-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pyrazole-1-carboxylate
CID 162695906
tert-butyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1-carboxylate
CID 134587384
tert-butyl 3-[(1R,2R)-2-methylcyclopropyl]oxypyrazole-1-carboxylate
CID 134393511
tert-butyl 3-[2-(1-methylcyclopropyl)ethoxy]pyrazole-1-carboxylate
CID 134393462
tert-butyl 3-[(3E)-3-(4-oxo-1-tritylpiperidin-3-ylidene)propyl]pyrazole-1-carboxylate
CID 69024699
tert-butyl 3-(3,3-dicyclopropylpropoxy)pyrazole-1-carboxylate;ethane
CID 142372510
CID 153335568
CID 153335568
tert-butyl 3-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazole-1-carboxylate
CID 134398545
tert-butyl 3-[(4-cyano-2-fluorophenyl)methoxy]pyrazole-1-carboxylate
CID 162737357
tert-butyl pyrazole-1-carboxylate
CID 14499414

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(aminomethyl)pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-(aminomethyl)pyrazole-1-carboxylate (CID 53407742) is tert-butyl 3-(aminomethyl)pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(aminomethyl)pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(aminomethyl)pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1ccc(CN)n1.
What is the InChIKey of tert-butyl 3-(aminomethyl)pyrazole-1-carboxylate?
The InChIKey is JWJUTEOCSPBLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-9(2,3)14-8(13)12-5-4-7(6-10)11-12/h4-5H,6,10H2,1-3H3.
What are the key properties of tert-butyl 3-(aminomethyl)pyrazole-1-carboxylate?
tert-butyl 3-(aminomethyl)pyrazole-1-carboxylate has a molecular weight of 197.24 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(aminomethyl)pyrazole-1-carboxylate is sourced from PubChem (CID 53407742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).