tert-butyl 5-amino-3-methylpyrazole-1-carboxylate

C9H15N3O2 — CID 56972293

IUPACtert-butyl 5-amino-3-methylpyrazole-1-carboxylate
SMILESCc1cc(N)n(C(=O)OC(C)(C)C)n1
InChIInChI=1S/C9H15N3O2/c1-6-5-7(10)12(11-6)8(13)14-9(2,3)4/h5H,10H2,1-4H3
InChIKeyXMDRIBPTIGVLOD-UHFFFAOYSA-N
MW197.24 g/mol
LogP1.56
Rot. Bonds

About tert-butyl 5-amino-3-methylpyrazole-1-carboxylate

tert-butyl 5-amino-3-methylpyrazole-1-carboxylate (PubChem CID 56972293) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is tert-butyl 5-amino-3-methylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-amino-3-methylpyrazole-1-carboxylate
PubChem CID56972293
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Nametert-butyl 5-amino-3-methylpyrazole-1-carboxylate
SMILESCc1cc(N)n(C(=O)OC(C)(C)C)n1
InChIInChI=1S/C9H15N3O2/c1-6-5-7(10)12(11-6)8(13)14-9(2,3)4/h5H,10H2,1-4H3
InChIKeyXMDRIBPTIGVLOD-UHFFFAOYSA-N
XLogP1.56
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-amino-5-methyl-1H-pyrazole-1-carboxylate
CID 11321537
5-Amino-3-cyclopropyl-1H-pyrazole-1-carboxylic acid 1,1-dimethylethyl ester
CID 11356513
prop-1-en-2-yl N-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamate
CID 66728821
5-Amino-3-(trifluoromethyl)pyrazole-1-carboxylic acid
CID 137375404
Tert-butyl 3-amino-5-(trifluoromethyl)pyrazole-1-carboxylate
CID 155753688
tert-butyl N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamate
CID 169179931
tert-butyl N-[5-(difluoromethyl)-1-methylpyrazol-3-yl]carbamate
CID 177766172
5-Amino-3-methylpyrazole-1-carboxamide
CID 296432
2,2,2-trifluoroethyl N-(1-tert-butyl-3-methyl-1H-pyrazol-5-yl)carbamate
CID 52908165
Tert-butyl 5-methyl-3-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]carbamoylamino]pyrazole-1-carboxylate
CID 12073837
5-(2-Carbamoylhydrazinyl)-3-methylpyrazole-1-carboxamide
CID 12888207
Ethyl 5-(dimethylsulfamoylamino)-3-methylpyrazole-1-carboxylate
CID 18339357

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-3-methylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 5-amino-3-methylpyrazole-1-carboxylate (CID 56972293) is tert-butyl 5-amino-3-methylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-amino-3-methylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-amino-3-methylpyrazole-1-carboxylate is Cc1cc(N)n(C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 5-amino-3-methylpyrazole-1-carboxylate?
The InChIKey is XMDRIBPTIGVLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-6-5-7(10)12(11-6)8(13)14-9(2,3)4/h5H,10H2,1-4H3.
What are the key properties of tert-butyl 5-amino-3-methylpyrazole-1-carboxylate?
tert-butyl 5-amino-3-methylpyrazole-1-carboxylate has a molecular weight of 197.24 g/mol, XLogP of 1.56, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-3-methylpyrazole-1-carboxylate is sourced from PubChem (CID 56972293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).