benzyl N-[4-(3-methyl-2H-indazol-6-yl)but-3-ynyl]carbamate

C20H19N3O2 — CID 170462720

IUPACbenzyl N-[4-(3-methyl-2H-indazol-6-yl)but-3-ynyl]carbamate
SMILESCc1[nH]nc2cc(C#CCCNC(=O)OCc3ccccc3)ccc12
InChIInChI=1S/C20H19N3O2/c1-15-18-11-10-16(13-19(18)23-22-15)7-5-6-12-21-20(24)25-14-17-8-3-2-4-9-17/h2-4,8-11,13H,6,12,14H2,1H3,(H,21,24)(H,22,23)
InChIKeySHLCYMVAQLNAAR-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.54
Rot. Bonds4

About benzyl N-[4-(3-methyl-2H-indazol-6-yl)but-3-ynyl]carbamate

benzyl N-[4-(3-methyl-2H-indazol-6-yl)but-3-ynyl]carbamate (PubChem CID 170462720) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is benzyl N-[4-(3-methyl-2H-indazol-6-yl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(3-methyl-2H-indazol-6-yl)but-3-ynyl]carbamate
PubChem CID170462720
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Namebenzyl N-[4-(3-methyl-2H-indazol-6-yl)but-3-ynyl]carbamate
SMILESCc1[nH]nc2cc(C#CCCNC(=O)OCc3ccccc3)ccc12
InChIInChI=1S/C20H19N3O2/c1-15-18-11-10-16(13-19(18)23-22-15)7-5-6-12-21-20(24)25-14-17-8-3-2-4-9-17/h2-4,8-11,13H,6,12,14H2,1H3,(H,21,24)(H,22,23)
InChIKeySHLCYMVAQLNAAR-UHFFFAOYSA-N
XLogP3.54
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.54
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-(2-methyl-4-pyridinyl)but-3-ynyl]carbamate
CID 170462011
benzyl N-[4-(3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate
CID 170462388
benzyl N-[4-(5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate
CID 170461917
benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
CID 170463685
benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate
CID 170463568
2-chloro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170462777
benzyl N-[4-(3-formyl-1H-indol-6-yl)but-3-ynyl]carbamate
CID 170463312
benzyl N-[4-(4-hydrazinylphenyl)but-3-ynyl]carbamate
CID 170462198
benzyl N-[4-(6-chloro-5-methyl-3-pyridinyl)but-3-ynyl]carbamate
CID 170462217
benzyl N-[4-[4-[2-(methylamino)-2-oxoethyl]phenyl]but-3-ynyl]carbamate
CID 170463216
benzyl N-[4-(5-hydroxy-3-pyridinyl)but-3-ynyl]carbamate
CID 170462020
benzyl N-[4-(3-ethoxyphenyl)but-3-ynyl]carbamate
CID 170462454

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(3-methyl-2H-indazol-6-yl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(3-methyl-2H-indazol-6-yl)but-3-ynyl]carbamate (CID 170462720) is benzyl N-[4-(3-methyl-2H-indazol-6-yl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(3-methyl-2H-indazol-6-yl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(3-methyl-2H-indazol-6-yl)but-3-ynyl]carbamate is Cc1[nH]nc2cc(C#CCCNC(=O)OCc3ccccc3)ccc12.
What is the InChIKey of benzyl N-[4-(3-methyl-2H-indazol-6-yl)but-3-ynyl]carbamate?
The InChIKey is SHLCYMVAQLNAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-15-18-11-10-16(13-19(18)23-22-15)7-5-6-12-21-20(24)25-14-17-8-3-2-4-9-17/h2-4,8-11,13H,6,12,14H2,1H3,(H,21,24)(H,22,23).
What are the key properties of benzyl N-[4-(3-methyl-2H-indazol-6-yl)but-3-ynyl]carbamate?
benzyl N-[4-(3-methyl-2H-indazol-6-yl)but-3-ynyl]carbamate has a molecular weight of 333.39 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(3-methyl-2H-indazol-6-yl)but-3-ynyl]carbamate is sourced from PubChem (CID 170462720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).