2-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazole-5-carboximidoyl]-4-propan-2-yloxyaniline;molecular hydrogen

C18H25F2N5O — CID 144697086

IUPAC2-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazole-5-carboximidoyl]-4-propan-2-yloxyaniline;molecular hydrogen
SMILES[H]/N=C(\c1cc(N2CCC(F)(F)CC2)n[nH]1)c1cc(OC(C)C)ccc1N.[H][H]
InChIInChI=1S/C18H23F2N5O.H2/c1-11(2)26-12-3-4-14(21)13(9-12)17(22)15-10-16(24-23-15)25-7-5-18(19,20)6-8-25;/h3-4,9-11,22H,5-8,21H2,1-2H3,(H,23,24);1H/b22-17-;
InChIKeyMXSCLAMUEIJQNP-JJECXDOKSA-N
MW365.43 g/mol
LogP3.68
Rot. Bonds5

About 2-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazole-5-carboximidoyl]-4-propan-2-yloxyaniline;molecular hydrogen

2-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazole-5-carboximidoyl]-4-propan-2-yloxyaniline;molecular hydrogen (PubChem CID 144697086) has the molecular formula C18H25F2N5O and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazole-5-carboximidoyl]-4-propan-2-yloxyaniline;molecular hydrogen.

Molecular Properties

Compound Name2-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazole-5-carboximidoyl]-4-propan-2-yloxyaniline;molecular hydrogen
PubChem CID144697086
Molecular FormulaC18H25F2N5O
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Name2-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazole-5-carboximidoyl]-4-propan-2-yloxyaniline;molecular hydrogen
SMILES[H]/N=C(\c1cc(N2CCC(F)(F)CC2)n[nH]1)c1cc(OC(C)C)ccc1N.[H][H]
InChIInChI=1S/C18H23F2N5O.H2/c1-11(2)26-12-3-4-14(21)13(9-12)17(22)15-10-16(24-23-15)25-7-5-18(19,20)6-8-25;/h3-4,9-11,22H,5-8,21H2,1-2H3,(H,23,24);1H/b22-17-;
InChIKeyMXSCLAMUEIJQNP-JJECXDOKSA-N
XLogP3.68
TPSA91.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[5-(4-phenoxyphenyl)-1H-pyrazol-3-yl]morpholine
CID 2806213
1-[5-(4-phenoxyphenyl)-1H-pyrazol-3-yl]piperazine
CID 23656967
N-[5-(3-methoxyphenyl)-1H-pyrazol-3-yl]-4-piperidin-1-ylbutanamide
CID 59173801
N-[5-(3-methoxyphenyl)-1H-pyrazol-3-yl]-5-piperidin-1-ylpentanamide
CID 57523357
4-[5-[4-(4-nitrophenoxy)phenyl]-1H-pyrazol-3-yl]morpholine
CID 23656794
4-[4-(3-morpholin-4-yl-1H-pyrazol-5-yl)phenoxy]aniline
CID 23656796
1-[5-(4-phenoxyphenyl)-1H-pyrazol-3-yl]piperazine;hydrochloride
CID 155538893
3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-5-methoxy-1H-indazole
CID 14823440
6-[3-(dimethylamino)propoxy]-N-[4-(trifluoromethoxy)phenyl]-1,4-dihydroindeno[1,2-c]pyrazol-3-amine
CID 18445708
N-[5-[4-(difluoromethoxy)-2-methylphenyl]-1H-pyrazol-3-yl]-4-piperidin-1-ylbutanamide
CID 59173757
N-[5-[4-(difluoromethoxy)-3-methoxyphenyl]-1H-pyrazol-3-yl]-4-piperidin-1-ylbutanamide
CID 59173768
N-[5-[4-(difluoromethoxy)phenyl]-1H-pyrazol-3-yl]-4-(2-methylpiperidin-1-yl)butanamide
CID 59173787

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazole-5-carboximidoyl]-4-propan-2-yloxyaniline;molecular hydrogen?
The IUPAC name of 2-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazole-5-carboximidoyl]-4-propan-2-yloxyaniline;molecular hydrogen (CID 144697086) is 2-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazole-5-carboximidoyl]-4-propan-2-yloxyaniline;molecular hydrogen.
What is the SMILES notation for 2-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazole-5-carboximidoyl]-4-propan-2-yloxyaniline;molecular hydrogen?
The canonical SMILES for 2-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazole-5-carboximidoyl]-4-propan-2-yloxyaniline;molecular hydrogen is [H]/N=C(\c1cc(N2CCC(F)(F)CC2)n[nH]1)c1cc(OC(C)C)ccc1N.[H][H].
What is the InChIKey of 2-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazole-5-carboximidoyl]-4-propan-2-yloxyaniline;molecular hydrogen?
The InChIKey is MXSCLAMUEIJQNP-JJECXDOKSA-N. The full InChI is InChI=1S/C18H23F2N5O.H2/c1-11(2)26-12-3-4-14(21)13(9-12)17(22)15-10-16(24-23-15)25-7-5-18(19,20)6-8-25;/h3-4,9-11,22H,5-8,21H2,1-2H3,(H,23,24);1H/b22-17-;.
What are the key properties of 2-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazole-5-carboximidoyl]-4-propan-2-yloxyaniline;molecular hydrogen?
2-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazole-5-carboximidoyl]-4-propan-2-yloxyaniline;molecular hydrogen has a molecular weight of 365.43 g/mol, XLogP of 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazole-5-carboximidoyl]-4-propan-2-yloxyaniline;molecular hydrogen is sourced from PubChem (CID 144697086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).