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

C22H20N4O2 — CID 170460139

IUPAC9H-fluoren-9-ylmethyl N-[4-(5-amino-1H-pyrazol-4-yl)but-3-ynyl]carbamate
SMILESNc1[nH]ncc1C#CCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H20N4O2/c23-21-15(13-25-26-21)7-5-6-12-24-22(27)28-14-20-18-10-3-1-8-16(18)17-9-2-4-11-19(17)20/h1-4,8-11,13,20H,6,12,14H2,(H,24,27)(H3,23,25,26)
InChIKeyBEXYCFAIZWBRFE-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.27
Rot. Bonds4

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

9H-fluoren-9-ylmethyl N-[4-(5-amino-1H-pyrazol-4-yl)but-3-ynyl]carbamate (PubChem CID 170460139) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(5-amino-1H-pyrazol-4-yl)but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(5-amino-1H-pyrazol-4-yl)but-3-ynyl]carbamate
PubChem CID170460139
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(5-amino-1H-pyrazol-4-yl)but-3-ynyl]carbamate
SMILESNc1[nH]ncc1C#CCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H20N4O2/c23-21-15(13-25-26-21)7-5-6-12-24-22(27)28-14-20-18-10-3-1-8-16(18)17-9-2-4-11-19(17)20/h1-4,8-11,13,20H,6,12,14H2,(H,24,27)(H3,23,25,26)
InChIKeyBEXYCFAIZWBRFE-UHFFFAOYSA-N
XLogP3.27
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(1H-indazol-7-yl)but-3-ynyl]carbamate
CID 170460885
9H-fluoren-9-ylmethyl N-[4-(2-aminophenyl)but-3-ynyl]carbamate
CID 170460214
9H-fluoren-9-ylmethyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate
CID 170460239
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-(3-amino-5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate
CID 170460240
9H-fluoren-9-ylmethyl N-[4-(3-amino-4-cyano-1H-pyrazol-5-yl)but-3-ynyl]carbamate
CID 170460360
9H-fluoren-9-ylmethyl N-[4-(2-nitro-3-pyridinyl)but-3-ynyl]carbamate
CID 170460713
9H-fluoren-9-ylmethyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170460165
9H-fluoren-9-ylmethyl N-[4-(2-fluoropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170460166

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(5-amino-1H-pyrazol-4-yl)but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(5-amino-1H-pyrazol-4-yl)but-3-ynyl]carbamate (CID 170460139) is 9H-fluoren-9-ylmethyl N-[4-(5-amino-1H-pyrazol-4-yl)but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(5-amino-1H-pyrazol-4-yl)but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(5-amino-1H-pyrazol-4-yl)but-3-ynyl]carbamate is Nc1[nH]ncc1C#CCCNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(5-amino-1H-pyrazol-4-yl)but-3-ynyl]carbamate?
The InChIKey is BEXYCFAIZWBRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2/c23-21-15(13-25-26-21)7-5-6-12-24-22(27)28-14-20-18-10-3-1-8-16(18)17-9-2-4-11-19(17)20/h1-4,8-11,13,20H,6,12,14H2,(H,24,27)(H3,23,25,26).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(5-amino-1H-pyrazol-4-yl)but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(5-amino-1H-pyrazol-4-yl)but-3-ynyl]carbamate has a molecular weight of 372.43 g/mol, XLogP of 3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(5-amino-1H-pyrazol-4-yl)but-3-ynyl]carbamate is sourced from PubChem (CID 170460139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).