9H-fluoren-9-ylmethyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate

C23H22N4O2 — CID 170460239

IUPAC9H-fluoren-9-ylmethyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate
SMILESCn1ncc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1N
InChIInChI=1S/C23H22N4O2/c1-27-22(24)16(14-26-27)8-6-7-13-25-23(28)29-15-21-19-11-4-2-9-17(19)18-10-3-5-12-20(18)21/h2-5,9-12,14,21H,7,13,15,24H2,1H3,(H,25,28)
InChIKeyHINGSQZLPNXKRE-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.28
Rot. Bonds4

About 9H-fluoren-9-ylmethyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate (PubChem CID 170460239) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate
PubChem CID170460239
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate
SMILESCn1ncc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1N
InChIInChI=1S/C23H22N4O2/c1-27-22(24)16(14-26-27)8-6-7-13-25-23(28)29-15-21-19-11-4-2-9-17(19)18-10-3-5-12-20(18)21/h2-5,9-12,14,21H,7,13,15,24H2,1H3,(H,25,28)
InChIKeyHINGSQZLPNXKRE-UHFFFAOYSA-N
XLogP3.28
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.28
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-(2-aminophenyl)but-3-ynyl]carbamate
CID 170460214
9H-fluoren-9-ylmethyl N-[4-(5-amino-1H-pyrazol-4-yl)but-3-ynyl]carbamate
CID 170460139
benzyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate
CID 170462031
9H-fluoren-9-ylmethyl N-[4-(3-amino-2-hydroxyphenyl)but-3-ynyl]carbamate
CID 170460521
9H-fluoren-9-ylmethyl N-[4-(6-amino-4-chloro-3-pyridinyl)but-3-ynyl]carbamate
CID 170460375
9H-fluoren-9-ylmethyl N-[4-[2-(aminomethyl)phenyl]but-3-ynyl]carbamate
CID 170460453
9H-fluoren-9-ylmethyl N-(4-pyrimidin-2-ylbut-3-ynyl)carbamate
CID 170460133
9H-fluoren-9-ylmethyl N-[4-(2-methylsulfonylphenyl)but-3-ynyl]carbamate
CID 170461003
9H-fluoren-9-ylmethyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate
CID 170460885
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-methylpyridine-2-carboxylic acid
CID 170461180
9H-fluoren-9-ylmethyl N-[4-(2-nitro-3-pyridinyl)but-3-ynyl]carbamate
CID 170460713
9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-ynyl]carbamate
CID 170461109

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate (CID 170460239) is 9H-fluoren-9-ylmethyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate is Cn1ncc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1N.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate?
The InChIKey is HINGSQZLPNXKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-27-22(24)16(14-26-27)8-6-7-13-25-23(28)29-15-21-19-11-4-2-9-17(19)18-10-3-5-12-20(18)21/h2-5,9-12,14,21H,7,13,15,24H2,1H3,(H,25,28).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate has a molecular weight of 386.46 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate is sourced from PubChem (CID 170460239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).