5-[4-(3-amino-1H-pyrazol-5-yl)piperidin-1-yl]-2-(difluoromethoxy)benzonitrile

C16H17F2N5O — CID 118020285

IUPAC5-[4-(3-amino-1H-pyrazol-5-yl)piperidin-1-yl]-2-(difluoromethoxy)benzonitrile
SMILESN#Cc1cc(N2CCC(c3cc(N)n[nH]3)CC2)ccc1OC(F)F
InChIInChI=1S/C16H17F2N5O/c17-16(18)24-14-2-1-12(7-11(14)9-19)23-5-3-10(4-6-23)13-8-15(20)22-21-13/h1-2,7-8,10,16H,3-6H2,(H3,20,21,22)
InChIKeyHEZZEVVJBJBGMM-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.85
Rot. Bonds4

About 5-[4-(3-amino-1H-pyrazol-5-yl)piperidin-1-yl]-2-(difluoromethoxy)benzonitrile

5-[4-(3-amino-1H-pyrazol-5-yl)piperidin-1-yl]-2-(difluoromethoxy)benzonitrile (PubChem CID 118020285) has the molecular formula C16H17F2N5O and a molecular weight of 333.34 g/mol. Its IUPAC name is 5-[4-(3-amino-1H-pyrazol-5-yl)piperidin-1-yl]-2-(difluoromethoxy)benzonitrile.

Molecular Properties

Compound Name5-[4-(3-amino-1H-pyrazol-5-yl)piperidin-1-yl]-2-(difluoromethoxy)benzonitrile
PubChem CID118020285
Molecular FormulaC16H17F2N5O
Molecular Weight333.34 g/mol
Exact Mass333.14
IUPAC Name5-[4-(3-amino-1H-pyrazol-5-yl)piperidin-1-yl]-2-(difluoromethoxy)benzonitrile
SMILESN#Cc1cc(N2CCC(c3cc(N)n[nH]3)CC2)ccc1OC(F)F
InChIInChI=1S/C16H17F2N5O/c17-16(18)24-14-2-1-12(7-11(14)9-19)23-5-3-10(4-6-23)13-8-15(20)22-21-13/h1-2,7-8,10,16H,3-6H2,(H3,20,21,22)
InChIKeyHEZZEVVJBJBGMM-UHFFFAOYSA-N
XLogP2.85
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 5-[4-(3-amino-1H-pyrazol-5-yl)piperidin-1-yl]-2-(difluoromethoxy)benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-amino-1H-pyrazol-5-yl)piperidin-1-yl]-2-(difluoromethoxy)benzonitrile?
The IUPAC name of 5-[4-(3-amino-1H-pyrazol-5-yl)piperidin-1-yl]-2-(difluoromethoxy)benzonitrile (CID 118020285) is 5-[4-(3-amino-1H-pyrazol-5-yl)piperidin-1-yl]-2-(difluoromethoxy)benzonitrile.
What is the SMILES notation for 5-[4-(3-amino-1H-pyrazol-5-yl)piperidin-1-yl]-2-(difluoromethoxy)benzonitrile?
The canonical SMILES for 5-[4-(3-amino-1H-pyrazol-5-yl)piperidin-1-yl]-2-(difluoromethoxy)benzonitrile is N#Cc1cc(N2CCC(c3cc(N)n[nH]3)CC2)ccc1OC(F)F.
What is the InChIKey of 5-[4-(3-amino-1H-pyrazol-5-yl)piperidin-1-yl]-2-(difluoromethoxy)benzonitrile?
The InChIKey is HEZZEVVJBJBGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N5O/c17-16(18)24-14-2-1-12(7-11(14)9-19)23-5-3-10(4-6-23)13-8-15(20)22-21-13/h1-2,7-8,10,16H,3-6H2,(H3,20,21,22).
What are the key properties of 5-[4-(3-amino-1H-pyrazol-5-yl)piperidin-1-yl]-2-(difluoromethoxy)benzonitrile?
5-[4-(3-amino-1H-pyrazol-5-yl)piperidin-1-yl]-2-(difluoromethoxy)benzonitrile has a molecular weight of 333.34 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-amino-1H-pyrazol-5-yl)piperidin-1-yl]-2-(difluoromethoxy)benzonitrile is sourced from PubChem (CID 118020285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).