tert-butyl 1H-pyrazole-4-carboxylate;methane

C9H16N2O2 — CID 166118225

IUPACtert-butyl 1H-pyrazole-4-carboxylate;methane
SMILESC.CC(C)(C)OC(=O)c1cn[nH]c1
InChIInChI=1S/C8H12N2O2.CH4/c1-8(2,3)12-7(11)6-4-9-10-5-6;/h4-5H,1-3H3,(H,9,10);1H4
InChIKeyKYCIQRXGTQIAMX-UHFFFAOYSA-N
MW184.24 g/mol
LogP2.00
Rot. Bonds1

About tert-butyl 1H-pyrazole-4-carboxylate;methane

tert-butyl 1H-pyrazole-4-carboxylate;methane (PubChem CID 166118225) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is tert-butyl 1H-pyrazole-4-carboxylate;methane.

Molecular Properties

Compound Nametert-butyl 1H-pyrazole-4-carboxylate;methane
PubChem CID166118225
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Nametert-butyl 1H-pyrazole-4-carboxylate;methane
SMILESC.CC(C)(C)OC(=O)c1cn[nH]c1
InChIInChI=1S/C8H12N2O2.CH4/c1-8(2,3)12-7(11)6-4-9-10-5-6;/h4-5H,1-3H3,(H,9,10);1H4
InChIKeyKYCIQRXGTQIAMX-UHFFFAOYSA-N
XLogP2.00
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-fluoro-4-(1H-pyrazol-4-yl)benzoate
CID 167421559
ethyl 1H-pyrazole-4-carboxylate;molecular hydrogen
CID 164534260
ethyl 1H-pyrazole-4-carboxylate
CID 171406382
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
1H-pyrazole-4-carboxylate
CID 7004927
1-(1H-pyrazol-4-yl)propan-1-one
CID 59363533
methyl 2-methyl-2-(1H-pyrazole-4-carbonylamino)propanoate
CID 61258651
1H-pyrazole-4-carboxamide;trihydrochloride
CID 155658869
1H-pyrazole-4-carboxamide;hydrochloride
CID 68722047
2,2-diaminoethyl 1H-pyrazole-4-carboxylate
CID 153327676
N-propan-2-yl-1H-pyrazole-4-carboxamide
CID 20785130
(2S)-3,3-dimethyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid
CID 61144659

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1H-pyrazole-4-carboxylate;methane?
The IUPAC name of tert-butyl 1H-pyrazole-4-carboxylate;methane (CID 166118225) is tert-butyl 1H-pyrazole-4-carboxylate;methane.
What is the SMILES notation for tert-butyl 1H-pyrazole-4-carboxylate;methane?
The canonical SMILES for tert-butyl 1H-pyrazole-4-carboxylate;methane is C.CC(C)(C)OC(=O)c1cn[nH]c1.
What is the InChIKey of tert-butyl 1H-pyrazole-4-carboxylate;methane?
The InChIKey is KYCIQRXGTQIAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2.CH4/c1-8(2,3)12-7(11)6-4-9-10-5-6;/h4-5H,1-3H3,(H,9,10);1H4.
What are the key properties of tert-butyl 1H-pyrazole-4-carboxylate;methane?
tert-butyl 1H-pyrazole-4-carboxylate;methane has a molecular weight of 184.24 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1H-pyrazole-4-carboxylate;methane is sourced from PubChem (CID 166118225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).