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

C23H22N4O2 — CID 170460240

IUPAC9H-fluoren-9-ylmethyl N-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate
SMILESCc1[nH]nc(N)c1C#CCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H22N4O2/c1-15-16(22(24)27-26-15)8-6-7-13-25-23(28)29-14-21-19-11-4-2-9-17(19)18-10-3-5-12-20(18)21/h2-5,9-12,21H,7,13-14H2,1H3,(H,25,28)(H3,24,26,27)
InChIKeyAPMNLDDNCKPFPP-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.58
Rot. Bonds4

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

9H-fluoren-9-ylmethyl N-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate (PubChem CID 170460240) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate
PubChem CID170460240
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate
SMILESCc1[nH]nc(N)c1C#CCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H22N4O2/c1-15-16(22(24)27-26-15)8-6-7-13-25-23(28)29-14-21-19-11-4-2-9-17(19)18-10-3-5-12-20(18)21/h2-5,9-12,21H,7,13-14H2,1H3,(H,25,28)(H3,24,26,27)
InChIKeyAPMNLDDNCKPFPP-UHFFFAOYSA-N
XLogP3.58
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.58
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-(3-amino-4-cyano-1H-pyrazol-5-yl)but-3-ynyl]carbamate
CID 170460360
ethyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 170461648
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-(6-amino-4-methyl-2-pyridinyl)but-3-ynyl]carbamate
CID 170460397
9H-fluoren-9-ylmethyl N-(4-pyrimidin-2-ylbut-3-ynyl)carbamate
CID 170460133
9H-fluoren-9-ylmethyl N-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)but-3-ynyl]carbamate
CID 170460168
9H-fluoren-9-ylmethyl N-[4-(4-amino-2-chloro-3-pyridinyl)but-3-ynyl]carbamate
CID 170461820
9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-ynyl]carbamate
CID 170460412
9H-fluoren-9-ylmethyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170460165
9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate
CID 170460356
9H-fluoren-9-ylmethyl N-[4-(2H-benzotriazol-5-yl)but-3-ynyl]carbamate
CID 170460911

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate (CID 170460240) is 9H-fluoren-9-ylmethyl N-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate is Cc1[nH]nc(N)c1C#CCCNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate?
The InChIKey is APMNLDDNCKPFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-15-16(22(24)27-26-15)8-6-7-13-25-23(28)29-14-21-19-11-4-2-9-17(19)18-10-3-5-12-20(18)21/h2-5,9-12,21H,7,13-14H2,1H3,(H,25,28)(H3,24,26,27).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate has a molecular weight of 386.46 g/mol, XLogP of 3.58, 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-(3-amino-5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate is sourced from PubChem (CID 170460240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).