ethyl 3-(butan-2-ylcarbamoyl)-1-methylpyrazole-5-carboxylate

C12H19N3O3 — CID 19267074

IUPACethyl 3-(butan-2-ylcarbamoyl)-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)NC(C)CC)nn1C
InChIInChI=1S/C12H19N3O3/c1-5-8(3)13-11(16)9-7-10(15(4)14-9)12(17)18-6-2/h7-8H,5-6H2,1-4H3,(H,13,16)
InChIKeyNUAUPXTUZRNSRR-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.13
Rot. Bonds5

About ethyl 3-(butan-2-ylcarbamoyl)-1-methylpyrazole-5-carboxylate

ethyl 3-(butan-2-ylcarbamoyl)-1-methylpyrazole-5-carboxylate (PubChem CID 19267074) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is ethyl 3-(butan-2-ylcarbamoyl)-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(butan-2-ylcarbamoyl)-1-methylpyrazole-5-carboxylate
PubChem CID19267074
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Nameethyl 3-(butan-2-ylcarbamoyl)-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)NC(C)CC)nn1C
InChIInChI=1S/C12H19N3O3/c1-5-8(3)13-11(16)9-7-10(15(4)14-9)12(17)18-6-2/h7-8H,5-6H2,1-4H3,(H,13,16)
InChIKeyNUAUPXTUZRNSRR-UHFFFAOYSA-N
XLogP1.13
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-methyl-3-(octadecylcarbamoyl)pyrazole-5-carboxylate
CID 19266999
5-N-ethyl-1-methyl-3-N-propan-2-ylpyrazole-3,5-dicarboxamide
CID 176998080
N-butan-2-yl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267656
N-[(2S)-butan-2-yl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 42443185
ethyl 3-[(5-carbamoyl-3-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylate
CID 19267042
ethyl 1-methyl-3-[3-(5-methylpyrazol-1-yl)propylcarbamoyl]pyrazole-5-carboxylate
CID 19267156
ethyl 3-[(3-fluoro-4-methylphenyl)carbamoyl]-1-methylpyrazole-5-carboxylate
CID 843011
N-butan-2-yl-1-methyl-5-(2-oxo-2-piperidin-1-ylethoxy)pyrazole-3-carboxamide
CID 56730562
ethyl 1-methyl-3-[2-(5-methyl-3-nitropyrazol-1-yl)ethylcarbamoyl]pyrazole-5-carboxylate
CID 4866858
ethyl 3-[[3-chloro-4-(difluoromethoxy)phenyl]carbamoyl]-1-methylpyrazole-5-carboxylate
CID 19267096
N-[(2R)-butan-2-yl]-1-methylpyrazole-3-carboxamide
CID 35763827
N-[(2S)-butan-2-yl]-1-methylpyrazole-3-carboxamide
CID 35763828

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(butan-2-ylcarbamoyl)-1-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(butan-2-ylcarbamoyl)-1-methylpyrazole-5-carboxylate (CID 19267074) is ethyl 3-(butan-2-ylcarbamoyl)-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(butan-2-ylcarbamoyl)-1-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(butan-2-ylcarbamoyl)-1-methylpyrazole-5-carboxylate is CCOC(=O)c1cc(C(=O)NC(C)CC)nn1C.
What is the InChIKey of ethyl 3-(butan-2-ylcarbamoyl)-1-methylpyrazole-5-carboxylate?
The InChIKey is NUAUPXTUZRNSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-5-8(3)13-11(16)9-7-10(15(4)14-9)12(17)18-6-2/h7-8H,5-6H2,1-4H3,(H,13,16).
What are the key properties of ethyl 3-(butan-2-ylcarbamoyl)-1-methylpyrazole-5-carboxylate?
ethyl 3-(butan-2-ylcarbamoyl)-1-methylpyrazole-5-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(butan-2-ylcarbamoyl)-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 19267074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).