[4-(but-2-ynoxycarbonylamino)pyrazol-1-yl]methyl 2,2-dimethylpropanoate

C14H19N3O4 — CID 3810996

IUPAC[4-(but-2-ynoxycarbonylamino)pyrazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC#CCOC(=O)Nc1cnn(COC(=O)C(C)(C)C)c1
InChIInChI=1S/C14H19N3O4/c1-5-6-7-20-13(19)16-11-8-15-17(9-11)10-21-12(18)14(2,3)4/h8-9H,7,10H2,1-4H3,(H,16,19)
InChIKeyVKGMETDOAHGRLD-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.00
Rot. Bonds4

About [4-(but-2-ynoxycarbonylamino)pyrazol-1-yl]methyl 2,2-dimethylpropanoate

[4-(but-2-ynoxycarbonylamino)pyrazol-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 3810996) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is [4-(but-2-ynoxycarbonylamino)pyrazol-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(but-2-ynoxycarbonylamino)pyrazol-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID3810996
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name[4-(but-2-ynoxycarbonylamino)pyrazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC#CCOC(=O)Nc1cnn(COC(=O)C(C)(C)C)c1
InChIInChI=1S/C14H19N3O4/c1-5-6-7-20-13(19)16-11-8-15-17(9-11)10-21-12(18)14(2,3)4/h8-9H,7,10H2,1-4H3,(H,16,19)
InChIKeyVKGMETDOAHGRLD-UHFFFAOYSA-N
XLogP2.00
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.00
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

but-2-ynyl N-[1-[(2,3-dimethoxyphenyl)methyl]pyrazol-4-yl]carbamate
CID 3848041
[4-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate
CID 3868399
[4-[(2-pyrrol-1-ylbenzoyl)amino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate
CID 3670386
[4-[(3-bromoadamantane-1-carbonyl)amino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate
CID 3716793
[4-[3-[(Z)-2-phenylethenyl]sulfanylpropanoylamino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate
CID 74225649
tert-butyl N-(1-ethylpyrazol-4-yl)carbamate
CID 65142970
tert-butyl N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]carbamate
CID 65143031
CID 178003052
CID 178003052
tert-butyl N-[4-[[1-(methoxymethyl)pyrazol-4-yl]carbamoyl]phenyl]carbamate
CID 126827802
N-[1-(methoxymethyl)pyrazol-4-yl]propanamide
CID 19411093
ethyl 2-[(1-ethylpyrazol-4-yl)amino]-2-oxoacetate
CID 60893384
3-amino-N-(1-ethylpyrazol-4-yl)-2,2-dimethylpropanamide;hydrochloride
CID 119728601

Frequently Asked Questions

What is the IUPAC name of [4-(but-2-ynoxycarbonylamino)pyrazol-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-(but-2-ynoxycarbonylamino)pyrazol-1-yl]methyl 2,2-dimethylpropanoate (CID 3810996) is [4-(but-2-ynoxycarbonylamino)pyrazol-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(but-2-ynoxycarbonylamino)pyrazol-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-(but-2-ynoxycarbonylamino)pyrazol-1-yl]methyl 2,2-dimethylpropanoate is CC#CCOC(=O)Nc1cnn(COC(=O)C(C)(C)C)c1.
What is the InChIKey of [4-(but-2-ynoxycarbonylamino)pyrazol-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is VKGMETDOAHGRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-5-6-7-20-13(19)16-11-8-15-17(9-11)10-21-12(18)14(2,3)4/h8-9H,7,10H2,1-4H3,(H,16,19).
What are the key properties of [4-(but-2-ynoxycarbonylamino)pyrazol-1-yl]methyl 2,2-dimethylpropanoate?
[4-(but-2-ynoxycarbonylamino)pyrazol-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 293.32 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(but-2-ynoxycarbonylamino)pyrazol-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 3810996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).