benzyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate

C19H17N3O2 — CID 170462677

IUPACbenzyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cccc2cn[nH]c12)OCc1ccccc1
InChIInChI=1S/C19H17N3O2/c23-19(24-14-15-7-2-1-3-8-15)20-12-5-4-9-16-10-6-11-17-13-21-22-18(16)17/h1-3,6-8,10-11,13H,5,12,14H2,(H,20,23)(H,21,22)
InChIKeyNKERWEPFJKVWOV-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.23
Rot. Bonds4

About benzyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate

benzyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate (PubChem CID 170462677) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is benzyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate
PubChem CID170462677
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Namebenzyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cccc2cn[nH]c12)OCc1ccccc1
InChIInChI=1S/C19H17N3O2/c23-19(24-14-15-7-2-1-3-8-15)20-12-5-4-9-16-10-6-11-17-13-21-22-18(16)17/h1-3,6-8,10-11,13H,5,12,14H2,(H,20,23)(H,21,22)
InChIKeyNKERWEPFJKVWOV-UHFFFAOYSA-N
XLogP3.23
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

benzyl N-[4-(5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate
CID 170461917
9H-fluoren-9-ylmethyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate
CID 170460885
benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate
CID 170463566
benzyl N-[4-(1H-pyrazol-5-yl)but-3-ynyl]carbamate
CID 170461901
benzyl N-[4-(2-hydroxy-3-methylphenyl)but-3-ynyl]carbamate
CID 170462144
benzyl N-(4-quinolin-5-ylbut-3-ynyl)carbamate
CID 170462744
benzyl N-[4-(2-carbamothioylphenyl)but-3-ynyl]carbamate
CID 170462528
benzyl N-[4-[2-(2-aminoethyl)phenyl]but-3-ynyl]carbamate
CID 170462576
6-chloro-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylic acid
CID 170462941
benzyl N-[4-(4-chloro-3-pyridinyl)but-3-ynyl]carbamate
CID 170461993
benzyl N-[4-(3-formyl-2-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462386
benzyl N-[4-(6-cyano-2-pyridinyl)but-3-ynyl]carbamate
CID 170462185

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate (CID 170462677) is benzyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate is O=C(NCCC#Cc1cccc2cn[nH]c12)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate?
The InChIKey is NKERWEPFJKVWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2/c23-19(24-14-15-7-2-1-3-8-15)20-12-5-4-9-16-10-6-11-17-13-21-22-18(16)17/h1-3,6-8,10-11,13H,5,12,14H2,(H,20,23)(H,21,22).
What are the key properties of benzyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate?
benzyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate has a molecular weight of 319.36 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate is sourced from PubChem (CID 170462677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).