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

C23H19N5O2 — CID 170460360

IUPAC9H-fluoren-9-ylmethyl N-[4-(3-amino-4-cyano-1H-pyrazol-5-yl)but-3-ynyl]carbamate
SMILESN#Cc1c(N)n[nH]c1C#CCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H19N5O2/c24-13-19-21(27-28-22(19)25)11-5-6-12-26-23(29)30-14-20-17-9-3-1-7-15(17)16-8-2-4-10-18(16)20/h1-4,7-10,20H,6,12,14H2,(H,26,29)(H3,25,27,28)
InChIKeyRCQVVSQCCCHFSS-UHFFFAOYSA-N
MW397.44 g/mol
LogP3.14
Rot. Bonds4

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

9H-fluoren-9-ylmethyl N-[4-(3-amino-4-cyano-1H-pyrazol-5-yl)but-3-ynyl]carbamate (PubChem CID 170460360) has the molecular formula C23H19N5O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(3-amino-4-cyano-1H-pyrazol-5-yl)but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(3-amino-4-cyano-1H-pyrazol-5-yl)but-3-ynyl]carbamate
PubChem CID170460360
Molecular FormulaC23H19N5O2
Molecular Weight397.44 g/mol
Exact Mass397.15
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(3-amino-4-cyano-1H-pyrazol-5-yl)but-3-ynyl]carbamate
SMILESN#Cc1c(N)n[nH]c1C#CCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H19N5O2/c24-13-19-21(27-28-22(19)25)11-5-6-12-26-23(29)30-14-20-17-9-3-1-7-15(17)16-8-2-4-10-18(16)20/h1-4,7-10,20H,6,12,14H2,(H,26,29)(H3,25,27,28)
InChIKeyRCQVVSQCCCHFSS-UHFFFAOYSA-N
XLogP3.14
TPSA116.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(6-nitro-2H-indazol-3-yl)but-3-ynyl]carbamate
CID 170461887
9H-fluoren-9-ylmethyl N-[4-(5-amino-1H-pyrazol-4-yl)but-3-ynyl]carbamate
CID 170460139
9H-fluoren-9-ylmethyl N-[4-(2-aminophenyl)but-3-ynyl]carbamate
CID 170460214
9H-fluoren-9-ylmethyl N-(4-pyrimidin-2-ylbut-3-ynyl)carbamate
CID 170460133
9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-ynyl]carbamate
CID 170460450
9H-fluoren-9-ylmethyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170460165
9H-fluoren-9-ylmethyl N-[4-(3-cyano-2-pyridinyl)but-3-ynyl]carbamate
CID 170460395
9H-fluoren-9-ylmethyl N-[4-(2H-benzotriazol-5-yl)but-3-ynyl]carbamate
CID 170460911
9H-fluoren-9-ylmethyl N-[4-(2-amino-5-cyanophenyl)but-3-ynyl]carbamate
CID 170460700
9H-fluoren-9-ylmethyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate
CID 170460885
9H-fluoren-9-ylmethyl N-[4-(4-amino-2-chloro-3-pyridinyl)but-3-ynyl]carbamate
CID 170461820

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(3-amino-4-cyano-1H-pyrazol-5-yl)but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(3-amino-4-cyano-1H-pyrazol-5-yl)but-3-ynyl]carbamate (CID 170460360) is 9H-fluoren-9-ylmethyl N-[4-(3-amino-4-cyano-1H-pyrazol-5-yl)but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(3-amino-4-cyano-1H-pyrazol-5-yl)but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(3-amino-4-cyano-1H-pyrazol-5-yl)but-3-ynyl]carbamate is N#Cc1c(N)n[nH]c1C#CCCNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(3-amino-4-cyano-1H-pyrazol-5-yl)but-3-ynyl]carbamate?
The InChIKey is RCQVVSQCCCHFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O2/c24-13-19-21(27-28-22(19)25)11-5-6-12-26-23(29)30-14-20-17-9-3-1-7-15(17)16-8-2-4-10-18(16)20/h1-4,7-10,20H,6,12,14H2,(H,26,29)(H3,25,27,28).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(3-amino-4-cyano-1H-pyrazol-5-yl)but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(3-amino-4-cyano-1H-pyrazol-5-yl)but-3-ynyl]carbamate has a molecular weight of 397.44 g/mol, XLogP of 3.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(3-amino-4-cyano-1H-pyrazol-5-yl)but-3-ynyl]carbamate is sourced from PubChem (CID 170460360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).