tert-butyl 1-carbamimidoylpyrazole-3-carboxylate

C9H14N4O2 — CID 67025774

IUPACtert-butyl 1-carbamimidoylpyrazole-3-carboxylate
SMILES[H]/N=C(\N)n1ccc(C(=O)OC(C)(C)C)n1
InChIInChI=1S/C9H14N4O2/c1-9(2,3)15-7(14)6-4-5-13(12-6)8(10)11/h4-5H,1-3H3,(H3,10,11)
InChIKeyGDKYNMQBGVLYPS-UHFFFAOYSA-N
MW210.24 g/mol
LogP0.58
Rot. Bonds1

About tert-butyl 1-carbamimidoylpyrazole-3-carboxylate

tert-butyl 1-carbamimidoylpyrazole-3-carboxylate (PubChem CID 67025774) has the molecular formula C9H14N4O2 and a molecular weight of 210.24 g/mol. Its IUPAC name is tert-butyl 1-carbamimidoylpyrazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-carbamimidoylpyrazole-3-carboxylate
PubChem CID67025774
Molecular FormulaC9H14N4O2
Molecular Weight210.24 g/mol
Exact Mass210.11
IUPAC Nametert-butyl 1-carbamimidoylpyrazole-3-carboxylate
SMILES[H]/N=C(\N)n1ccc(C(=O)OC(C)(C)C)n1
InChIInChI=1S/C9H14N4O2/c1-9(2,3)15-7(14)6-4-5-13(12-6)8(10)11/h4-5H,1-3H3,(H3,10,11)
InChIKeyGDKYNMQBGVLYPS-UHFFFAOYSA-N
XLogP0.58
TPSA93.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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CID 67747749
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4-[3-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-1-yl]butanoic acid
CID 122171650
tert-butyl 1,5-dimethylpyrazole-3-carboxylate
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tert-butyl 1-[4-[[4-carbamoyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate
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tert-butyl 3-(aminomethyl)pyrazole-1-carboxylate
CID 53407742
tert-butyl 1-[5-(2-pyrazol-1-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate
CID 142482773
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
1-methylsulfinylpyrazole-3-carboximidamide
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tert-butyl 1-[4-(3-chloro-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl]pyrazole-3-carboxylate
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tert-butyl 4-(1-methylpyrazol-3-yl)-4-oxobutanoate
CID 166705249
tert-butyl 1-[4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate
CID 135384552

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-carbamimidoylpyrazole-3-carboxylate?
The IUPAC name of tert-butyl 1-carbamimidoylpyrazole-3-carboxylate (CID 67025774) is tert-butyl 1-carbamimidoylpyrazole-3-carboxylate.
What is the SMILES notation for tert-butyl 1-carbamimidoylpyrazole-3-carboxylate?
The canonical SMILES for tert-butyl 1-carbamimidoylpyrazole-3-carboxylate is [H]/N=C(\N)n1ccc(C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 1-carbamimidoylpyrazole-3-carboxylate?
The InChIKey is GDKYNMQBGVLYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2/c1-9(2,3)15-7(14)6-4-5-13(12-6)8(10)11/h4-5H,1-3H3,(H3,10,11).
What are the key properties of tert-butyl 1-carbamimidoylpyrazole-3-carboxylate?
tert-butyl 1-carbamimidoylpyrazole-3-carboxylate has a molecular weight of 210.24 g/mol, XLogP of 0.58, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-carbamimidoylpyrazole-3-carboxylate is sourced from PubChem (CID 67025774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).