but-2-ynyl N-[1-[(2,3-dimethoxyphenyl)methyl]pyrazol-4-yl]carbamate

C17H19N3O4 — CID 3848041

IUPACbut-2-ynyl N-[1-[(2,3-dimethoxyphenyl)methyl]pyrazol-4-yl]carbamate
SMILESCC#CCOC(=O)Nc1cnn(Cc2cccc(OC)c2OC)c1
InChIInChI=1S/C17H19N3O4/c1-4-5-9-24-17(21)19-14-10-18-20(12-14)11-13-7-6-8-15(22-2)16(13)23-3/h6-8,10,12H,9,11H2,1-3H3,(H,19,21)
InChIKeyLKBYAUQMDRPTAP-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.52
Rot. Bonds6

About but-2-ynyl N-[1-[(2,3-dimethoxyphenyl)methyl]pyrazol-4-yl]carbamate

but-2-ynyl N-[1-[(2,3-dimethoxyphenyl)methyl]pyrazol-4-yl]carbamate (PubChem CID 3848041) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is but-2-ynyl N-[1-[(2,3-dimethoxyphenyl)methyl]pyrazol-4-yl]carbamate.

Molecular Properties

Compound Namebut-2-ynyl N-[1-[(2,3-dimethoxyphenyl)methyl]pyrazol-4-yl]carbamate
PubChem CID3848041
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Namebut-2-ynyl N-[1-[(2,3-dimethoxyphenyl)methyl]pyrazol-4-yl]carbamate
SMILESCC#CCOC(=O)Nc1cnn(Cc2cccc(OC)c2OC)c1
InChIInChI=1S/C17H19N3O4/c1-4-5-9-24-17(21)19-14-10-18-20(12-14)11-13-7-6-8-15(22-2)16(13)23-3/h6-8,10,12H,9,11H2,1-3H3,(H,19,21)
InChIKeyLKBYAUQMDRPTAP-UHFFFAOYSA-N
XLogP2.52
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(but-2-ynoxycarbonylamino)pyrazol-1-yl]methyl 2,2-dimethylpropanoate
CID 3810996
1-[(2,3-dimethoxyphenyl)methyl]pyrazole-4-carbaldehyde
CID 118380635
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-(2-methoxyphenyl)acetamide
CID 57422281
2-(2-aminophenyl)-2-imino-N-[1-[(2-methoxyphenyl)methyl]pyrazol-4-yl]acetamide;molecular hydrogen
CID 144529888
methyl 2-[[4-[(5-chloro-2-methoxybenzoyl)amino]pyrazol-1-yl]methyl]benzoate
CID 19402411
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-2,6-dimethoxybenzamide
CID 19336532
N-[1-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]pyrazol-4-yl]benzamide
CID 126462403
methyl 2-[[4-(naphthalen-1-ylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate
CID 19344638
methyl 2-[[4-[(2-chlorobenzoyl)amino]pyrazol-1-yl]methyl]benzoate
CID 19402203
naphthalen-1-ylmethyl N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-4-yl]carbamate
CID 42645812
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carboxamide
CID 19277195
N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-2,4-dimethoxybenzamide
CID 19399965

Frequently Asked Questions

What is the IUPAC name of but-2-ynyl N-[1-[(2,3-dimethoxyphenyl)methyl]pyrazol-4-yl]carbamate?
The IUPAC name of but-2-ynyl N-[1-[(2,3-dimethoxyphenyl)methyl]pyrazol-4-yl]carbamate (CID 3848041) is but-2-ynyl N-[1-[(2,3-dimethoxyphenyl)methyl]pyrazol-4-yl]carbamate.
What is the SMILES notation for but-2-ynyl N-[1-[(2,3-dimethoxyphenyl)methyl]pyrazol-4-yl]carbamate?
The canonical SMILES for but-2-ynyl N-[1-[(2,3-dimethoxyphenyl)methyl]pyrazol-4-yl]carbamate is CC#CCOC(=O)Nc1cnn(Cc2cccc(OC)c2OC)c1.
What is the InChIKey of but-2-ynyl N-[1-[(2,3-dimethoxyphenyl)methyl]pyrazol-4-yl]carbamate?
The InChIKey is LKBYAUQMDRPTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-4-5-9-24-17(21)19-14-10-18-20(12-14)11-13-7-6-8-15(22-2)16(13)23-3/h6-8,10,12H,9,11H2,1-3H3,(H,19,21).
What are the key properties of but-2-ynyl N-[1-[(2,3-dimethoxyphenyl)methyl]pyrazol-4-yl]carbamate?
but-2-ynyl N-[1-[(2,3-dimethoxyphenyl)methyl]pyrazol-4-yl]carbamate has a molecular weight of 329.36 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl N-[1-[(2,3-dimethoxyphenyl)methyl]pyrazol-4-yl]carbamate is sourced from PubChem (CID 3848041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).