benzyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate

C16H18N4O2 — CID 170462031

IUPACbenzyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate
SMILESCn1ncc(C#CCCNC(=O)OCc2ccccc2)c1N
InChIInChI=1S/C16H18N4O2/c1-20-15(17)14(11-19-20)9-5-6-10-18-16(21)22-12-13-7-3-2-4-8-13/h2-4,7-8,11H,6,10,12,17H2,1H3,(H,18,21)
InChIKeyDSQMRXBSVKCXQC-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.67
Rot. Bonds4

About benzyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate

benzyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate (PubChem CID 170462031) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is benzyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate
PubChem CID170462031
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Namebenzyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate
SMILESCn1ncc(C#CCCNC(=O)OCc2ccccc2)c1N
InChIInChI=1S/C16H18N4O2/c1-20-15(17)14(11-19-20)9-5-6-10-18-16(21)22-12-13-7-3-2-4-8-13/h2-4,7-8,11H,6,10,12,17H2,1H3,(H,18,21)
InChIKeyDSQMRXBSVKCXQC-UHFFFAOYSA-N
XLogP1.67
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate
CID 170460239
benzyl N-(4-pyrazolo[1,5-a]pyrimidin-3-ylbut-3-ynyl)carbamate
CID 170462694
benzyl N-[4-(5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate
CID 170461917
benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate
CID 170463566
benzyl N-[4-(4-chloro-3-pyridinyl)but-3-ynyl]carbamate
CID 170461993
benzyl N-[4-(2-hydroxy-3-methylphenyl)but-3-ynyl]carbamate
CID 170462144
benzyl N-[4-(4-amino-2-fluoro-3-methylphenyl)but-3-ynyl]carbamate
CID 170462543
benzyl N-[4-(4-bromo-2-methylphenyl)but-3-ynyl]carbamate
CID 170463586
benzyl N-[4-(4-amino-2,5-difluorophenyl)but-3-ynyl]carbamate
CID 170462598
benzyl N-[4-(2-acetylthiophen-3-yl)but-3-ynyl]carbamate
CID 170462128
4-amino-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170462977
benzyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate
CID 170462677

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate (CID 170462031) is benzyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate is Cn1ncc(C#CCCNC(=O)OCc2ccccc2)c1N.
What is the InChIKey of benzyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate?
The InChIKey is DSQMRXBSVKCXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-20-15(17)14(11-19-20)9-5-6-10-18-16(21)22-12-13-7-3-2-4-8-13/h2-4,7-8,11H,6,10,12,17H2,1H3,(H,18,21).
What are the key properties of benzyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate?
benzyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate has a molecular weight of 298.35 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate is sourced from PubChem (CID 170462031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).