[3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-[3-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]methanone

C23H19F2N3O2 — CID 70104425

IUPAC[3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-[3-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]methanone
SMILESNc1n[nH]c(-c2ccc(F)cc2F)c1C(=O)c1cccc(C#CC2(O)CCCC2)c1
InChIInChI=1S/C23H19F2N3O2/c24-16-6-7-17(18(25)13-16)20-19(22(26)28-27-20)21(29)15-5-3-4-14(12-15)8-11-23(30)9-1-2-10-23/h3-7,12-13,30H,1-2,9-10H2,(H3,26,27,28)
InChIKeyCSSHLRYXLTZJDT-UHFFFAOYSA-N
MW407.42 g/mol
LogP3.82
Rot. Bonds3

About [3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-[3-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]methanone

[3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-[3-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]methanone (PubChem CID 70104425) has the molecular formula C23H19F2N3O2 and a molecular weight of 407.42 g/mol. Its IUPAC name is [3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-[3-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]methanone.

Molecular Properties

Compound Name[3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-[3-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]methanone
PubChem CID70104425
Molecular FormulaC23H19F2N3O2
Molecular Weight407.42 g/mol
Exact Mass407.14
IUPAC Name[3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-[3-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]methanone
SMILESNc1n[nH]c(-c2ccc(F)cc2F)c1C(=O)c1cccc(C#CC2(O)CCCC2)c1
InChIInChI=1S/C23H19F2N3O2/c24-16-6-7-17(18(25)13-16)20-19(22(26)28-27-20)21(29)15-5-3-4-14(12-15)8-11-23(30)9-1-2-10-23/h3-7,12-13,30H,1-2,9-10H2,(H3,26,27,28)
InChIKeyCSSHLRYXLTZJDT-UHFFFAOYSA-N
XLogP3.82
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-[3-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]methanone?
The IUPAC name of [3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-[3-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]methanone (CID 70104425) is [3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-[3-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]methanone.
What is the SMILES notation for [3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-[3-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]methanone?
The canonical SMILES for [3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-[3-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]methanone is Nc1n[nH]c(-c2ccc(F)cc2F)c1C(=O)c1cccc(C#CC2(O)CCCC2)c1.
What is the InChIKey of [3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-[3-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]methanone?
The InChIKey is CSSHLRYXLTZJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O2/c24-16-6-7-17(18(25)13-16)20-19(22(26)28-27-20)21(29)15-5-3-4-14(12-15)8-11-23(30)9-1-2-10-23/h3-7,12-13,30H,1-2,9-10H2,(H3,26,27,28).
What are the key properties of [3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-[3-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]methanone?
[3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-[3-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]methanone has a molecular weight of 407.42 g/mol, XLogP of 3.82, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-[3-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]methanone is sourced from PubChem (CID 70104425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).