3-(4-fluoroanilino)-1-[4-[(methylideneamino)methyl]-1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazole-4-carboxamide

C21H24FN7O2 — CID 123612193

IUPAC3-(4-fluoroanilino)-1-[4-[(methylideneamino)methyl]-1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILESC=NCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(Cc2ccon2)CC1
InChIInChI=1S/C21H24FN7O2/c1-24-14-21(7-9-28(10-8-21)12-17-6-11-31-27-17)29-13-18(19(23)30)20(26-29)25-16-4-2-15(22)3-5-16/h2-6,11,13H,1,7-10,12,14H2,(H2,23,30)(H,25,26)
InChIKeyASULSXLZKKYTAO-UHFFFAOYSA-N
MW425.47 g/mol
LogP2.54
Rot. Bonds8

About 3-(4-fluoroanilino)-1-[4-[(methylideneamino)methyl]-1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazole-4-carboxamide

3-(4-fluoroanilino)-1-[4-[(methylideneamino)methyl]-1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 123612193) has the molecular formula C21H24FN7O2 and a molecular weight of 425.47 g/mol. Its IUPAC name is 3-(4-fluoroanilino)-1-[4-[(methylideneamino)methyl]-1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-fluoroanilino)-1-[4-[(methylideneamino)methyl]-1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazole-4-carboxamide
PubChem CID123612193
Molecular FormulaC21H24FN7O2
Molecular Weight425.47 g/mol
Exact Mass425.20
IUPAC Name3-(4-fluoroanilino)-1-[4-[(methylideneamino)methyl]-1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILESC=NCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(Cc2ccon2)CC1
InChIInChI=1S/C21H24FN7O2/c1-24-14-21(7-9-28(10-8-21)12-17-6-11-31-27-17)29-13-18(19(23)30)20(26-29)25-16-4-2-15(22)3-5-16/h2-6,11,13H,1,7-10,12,14H2,(H2,23,30)(H,25,26)
InChIKeyASULSXLZKKYTAO-UHFFFAOYSA-N
XLogP2.54
TPSA114.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoroanilino)-1-[4-[(methylideneamino)methyl]-1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-(4-fluoroanilino)-1-[4-[(methylideneamino)methyl]-1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazole-4-carboxamide (CID 123612193) is 3-(4-fluoroanilino)-1-[4-[(methylideneamino)methyl]-1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-fluoroanilino)-1-[4-[(methylideneamino)methyl]-1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-fluoroanilino)-1-[4-[(methylideneamino)methyl]-1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazole-4-carboxamide is C=NCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(Cc2ccon2)CC1.
What is the InChIKey of 3-(4-fluoroanilino)-1-[4-[(methylideneamino)methyl]-1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazole-4-carboxamide?
The InChIKey is ASULSXLZKKYTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O2/c1-24-14-21(7-9-28(10-8-21)12-17-6-11-31-27-17)29-13-18(19(23)30)20(26-29)25-16-4-2-15(22)3-5-16/h2-6,11,13H,1,7-10,12,14H2,(H2,23,30)(H,25,26).
What are the key properties of 3-(4-fluoroanilino)-1-[4-[(methylideneamino)methyl]-1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazole-4-carboxamide?
3-(4-fluoroanilino)-1-[4-[(methylideneamino)methyl]-1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 425.47 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoroanilino)-1-[4-[(methylideneamino)methyl]-1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 123612193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).