ethyl 3-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-1H-pyrazole-5-carboxylate

C16H26N4O4 — CID 124874177

IUPACethyl 3-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)[C@@H](NC(=O)C(C)(C)C)C(C)C)n[nH]1
InChIInChI=1S/C16H26N4O4/c1-7-24-14(22)10-8-11(20-19-10)17-13(21)12(9(2)3)18-15(23)16(4,5)6/h8-9,12H,7H2,1-6H3,(H,18,23)(H2,17,19,20,21)/t12-/m0/s1
InChIKeyXCDRBFFOXJKDBT-LBPRGKRZSA-N
MW338.41 g/mol
LogP1.71
Rot. Bonds6

About ethyl 3-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-1H-pyrazole-5-carboxylate

ethyl 3-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-1H-pyrazole-5-carboxylate (PubChem CID 124874177) has the molecular formula C16H26N4O4 and a molecular weight of 338.41 g/mol. Its IUPAC name is ethyl 3-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-1H-pyrazole-5-carboxylate
PubChem CID124874177
Molecular FormulaC16H26N4O4
Molecular Weight338.41 g/mol
Exact Mass338.20
IUPAC Nameethyl 3-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)[C@@H](NC(=O)C(C)(C)C)C(C)C)n[nH]1
InChIInChI=1S/C16H26N4O4/c1-7-24-14(22)10-8-11(20-19-10)17-13(21)12(9(2)3)18-15(23)16(4,5)6/h8-9,12H,7H2,1-6H3,(H,18,23)(H2,17,19,20,21)/t12-/m0/s1
InChIKeyXCDRBFFOXJKDBT-LBPRGKRZSA-N
XLogP1.71
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-1H-pyrazole-5-carboxylate with MolForge

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Related Compounds

ethyl 3-acetamido-1H-pyrazole-5-carboxylate
CID 58810185
ethyl 3-(3,3,3-trifluoropropanoylamino)-1H-pyrazole-5-carboxylate
CID 75447944
3-O-tert-butyl 1-O-ethyl 5-[(2-ethoxy-2-oxoethyl)amino]pyrazole-1,3-dicarboxylate
CID 135063832
ethyl 3-[[(1S,2S)-2-(difluoromethyl)cyclopropanecarbonyl]amino]-1H-pyrazole-5-carboxylate
CID 100747422
ethyl 3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-5-carboxylate
CID 177802201
ethyl 3-[(2-aminoacetyl)amino]-1H-pyrazole-5-carboxylate
CID 11321810
ethyl 3-[2-[(2-hydroxy-4-methylpentanoyl)amino]butanoylamino]-1H-pyrazole-5-carboxylate
CID 10043697
ethyl 3-(2-methylpropanoylamino)-1H-pyrazole-5-carboxylate
CID 12044398
ethyl 3-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylate
CID 25057252
ethyl 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylate
CID 25057493
ethyl 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylate;hydrochloride
CID 25057765
Methyl 5-acetamido-1H-pyrazole-3-carboxylate
CID 44598168

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-1H-pyrazole-5-carboxylate (CID 124874177) is ethyl 3-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(NC(=O)[C@@H](NC(=O)C(C)(C)C)C(C)C)n[nH]1.
What is the InChIKey of ethyl 3-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-1H-pyrazole-5-carboxylate?
The InChIKey is XCDRBFFOXJKDBT-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H26N4O4/c1-7-24-14(22)10-8-11(20-19-10)17-13(21)12(9(2)3)18-15(23)16(4,5)6/h8-9,12H,7H2,1-6H3,(H,18,23)(H2,17,19,20,21)/t12-/m0/s1.
What are the key properties of ethyl 3-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-1H-pyrazole-5-carboxylate?
ethyl 3-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-1H-pyrazole-5-carboxylate has a molecular weight of 338.41 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 124874177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).