1-(difluoromethyl)-5-[3-[(1-hydroxy-4-piperidin-1-ylbutyl)amino]-1H-pyrazol-5-yl]pyridin-2-one

C18H25F2N5O2 — CID 91460519

IUPAC1-(difluoromethyl)-5-[3-[(1-hydroxy-4-piperidin-1-ylbutyl)amino]-1H-pyrazol-5-yl]pyridin-2-one
SMILESO=c1ccc(-c2cc(NC(O)CCCN3CCCCC3)n[nH]2)cn1C(F)F
InChIInChI=1S/C18H25F2N5O2/c19-18(20)25-12-13(6-7-17(25)27)14-11-15(23-22-14)21-16(26)5-4-10-24-8-2-1-3-9-24/h6-7,11-12,16,18,26H,1-5,8-10H2,(H2,21,22,23)
InChIKeyDEXHZHSORLCRIP-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.63
Rot. Bonds8

About 1-(difluoromethyl)-5-[3-[(1-hydroxy-4-piperidin-1-ylbutyl)amino]-1H-pyrazol-5-yl]pyridin-2-one

1-(difluoromethyl)-5-[3-[(1-hydroxy-4-piperidin-1-ylbutyl)amino]-1H-pyrazol-5-yl]pyridin-2-one (PubChem CID 91460519) has the molecular formula C18H25F2N5O2 and a molecular weight of 381.43 g/mol. Its IUPAC name is 1-(difluoromethyl)-5-[3-[(1-hydroxy-4-piperidin-1-ylbutyl)amino]-1H-pyrazol-5-yl]pyridin-2-one.

Molecular Properties

Compound Name1-(difluoromethyl)-5-[3-[(1-hydroxy-4-piperidin-1-ylbutyl)amino]-1H-pyrazol-5-yl]pyridin-2-one
PubChem CID91460519
Molecular FormulaC18H25F2N5O2
Molecular Weight381.43 g/mol
Exact Mass381.20
IUPAC Name1-(difluoromethyl)-5-[3-[(1-hydroxy-4-piperidin-1-ylbutyl)amino]-1H-pyrazol-5-yl]pyridin-2-one
SMILESO=c1ccc(-c2cc(NC(O)CCCN3CCCCC3)n[nH]2)cn1C(F)F
InChIInChI=1S/C18H25F2N5O2/c19-18(20)25-12-13(6-7-17(25)27)14-11-15(23-22-14)21-16(26)5-4-10-24-8-2-1-3-9-24/h6-7,11-12,16,18,26H,1-5,8-10H2,(H2,21,22,23)
InChIKeyDEXHZHSORLCRIP-UHFFFAOYSA-N
XLogP2.63
TPSA86.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-5-[3-[(1-hydroxy-4-piperidin-1-ylbutyl)amino]-1H-pyrazol-5-yl]pyridin-2-one?
The IUPAC name of 1-(difluoromethyl)-5-[3-[(1-hydroxy-4-piperidin-1-ylbutyl)amino]-1H-pyrazol-5-yl]pyridin-2-one (CID 91460519) is 1-(difluoromethyl)-5-[3-[(1-hydroxy-4-piperidin-1-ylbutyl)amino]-1H-pyrazol-5-yl]pyridin-2-one.
What is the SMILES notation for 1-(difluoromethyl)-5-[3-[(1-hydroxy-4-piperidin-1-ylbutyl)amino]-1H-pyrazol-5-yl]pyridin-2-one?
The canonical SMILES for 1-(difluoromethyl)-5-[3-[(1-hydroxy-4-piperidin-1-ylbutyl)amino]-1H-pyrazol-5-yl]pyridin-2-one is O=c1ccc(-c2cc(NC(O)CCCN3CCCCC3)n[nH]2)cn1C(F)F.
What is the InChIKey of 1-(difluoromethyl)-5-[3-[(1-hydroxy-4-piperidin-1-ylbutyl)amino]-1H-pyrazol-5-yl]pyridin-2-one?
The InChIKey is DEXHZHSORLCRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N5O2/c19-18(20)25-12-13(6-7-17(25)27)14-11-15(23-22-14)21-16(26)5-4-10-24-8-2-1-3-9-24/h6-7,11-12,16,18,26H,1-5,8-10H2,(H2,21,22,23).
What are the key properties of 1-(difluoromethyl)-5-[3-[(1-hydroxy-4-piperidin-1-ylbutyl)amino]-1H-pyrazol-5-yl]pyridin-2-one?
1-(difluoromethyl)-5-[3-[(1-hydroxy-4-piperidin-1-ylbutyl)amino]-1H-pyrazol-5-yl]pyridin-2-one has a molecular weight of 381.43 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-5-[3-[(1-hydroxy-4-piperidin-1-ylbutyl)amino]-1H-pyrazol-5-yl]pyridin-2-one is sourced from PubChem (CID 91460519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).