methyl (E)-4-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-5-yl]but-3-enoate

C14H21N3O4 — CID 134607430

IUPACmethyl (E)-4-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-5-yl]but-3-enoate
SMILESCOC(=O)C/C=C/c1c(NC(=O)OC(C)(C)C)cnn1C
InChIInChI=1S/C14H21N3O4/c1-14(2,3)21-13(19)16-10-9-15-17(4)11(10)7-6-8-12(18)20-5/h6-7,9H,8H2,1-5H3,(H,16,19)/b7-6+
InChIKeyIRFYLVPTMDKNOA-VOTSOKGWSA-N
MW295.34 g/mol
LogP2.34
Rot. Bonds4

About methyl (E)-4-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-5-yl]but-3-enoate

methyl (E)-4-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-5-yl]but-3-enoate (PubChem CID 134607430) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl (E)-4-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-5-yl]but-3-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-5-yl]but-3-enoate
PubChem CID134607430
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Namemethyl (E)-4-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-5-yl]but-3-enoate
SMILESCOC(=O)C/C=C/c1c(NC(=O)OC(C)(C)C)cnn1C
InChIInChI=1S/C14H21N3O4/c1-14(2,3)21-13(19)16-10-9-15-17(4)11(10)7-6-8-12(18)20-5/h6-7,9H,8H2,1-5H3,(H,16,19)/b7-6+
InChIKeyIRFYLVPTMDKNOA-VOTSOKGWSA-N
XLogP2.34
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-(1,5-dimethylpyrazol-4-yl)carbamate
CID 67304447
tert-butyl N-(5-bromo-1-methylpyrazol-4-yl)carbamate
CID 146155648
1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylic acid
CID 83387273
tert-butyl N-[5-(2-aminoethyl)-1-methylpyrazol-4-yl]carbamate
CID 83384262
tert-butyl N-[5-(1-aminoethyl)-1-methylpyrazol-4-yl]carbamate
CID 83384087
tert-butyl N-(1-ethyl-5-iodopyrazol-4-yl)carbamate
CID 155822698
tert-butyl N-[3-(5-amino-1-methylpyrazol-4-yl)prop-2-enyl]carbamate
CID 169466995
tert-butyl N-(4-carbamoyl-1-methylpyrazol-5-yl)carbamate
CID 135361965
tert-butyl N-[3-(hydroxymethyl)-1-methylpyrazol-4-yl]carbamate
CID 171803882
tert-butyl N-[3-(2-methylpyrazol-3-yl)prop-2-enyl]carbamate
CID 169468518
methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]acetate
CID 53401501
tert-butyl N-(1-fluorosulfanyl-5-methylpyrazol-4-yl)carbamate;ethane
CID 142427527

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-5-yl]but-3-enoate?
The IUPAC name of methyl (E)-4-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-5-yl]but-3-enoate (CID 134607430) is methyl (E)-4-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-5-yl]but-3-enoate.
What is the SMILES notation for methyl (E)-4-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-5-yl]but-3-enoate?
The canonical SMILES for methyl (E)-4-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-5-yl]but-3-enoate is COC(=O)C/C=C/c1c(NC(=O)OC(C)(C)C)cnn1C.
What is the InChIKey of methyl (E)-4-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-5-yl]but-3-enoate?
The InChIKey is IRFYLVPTMDKNOA-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-14(2,3)21-13(19)16-10-9-15-17(4)11(10)7-6-8-12(18)20-5/h6-7,9H,8H2,1-5H3,(H,16,19)/b7-6+.
What are the key properties of methyl (E)-4-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-5-yl]but-3-enoate?
methyl (E)-4-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-5-yl]but-3-enoate has a molecular weight of 295.34 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-5-yl]but-3-enoate is sourced from PubChem (CID 134607430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).