N-[(2,4-difluorophenyl)-(3-hydroxycyclobutyl)methyl]-1-methylpyrazole-4-carboxamide

C16H17F2N3O2 — CID 91769025

IUPACN-[(2,4-difluorophenyl)-(3-hydroxycyclobutyl)methyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC(c2ccc(F)cc2F)C2CC(O)C2)cn1
InChIInChI=1S/C16H17F2N3O2/c1-21-8-10(7-19-21)16(23)20-15(9-4-12(22)5-9)13-3-2-11(17)6-14(13)18/h2-3,6-9,12,15,22H,4-5H2,1H3,(H,20,23)
InChIKeyRNDPVQQMPLIMKQ-UHFFFAOYSA-N
MW321.33 g/mol
LogP1.94
Rot. Bonds4

About N-[(2,4-difluorophenyl)-(3-hydroxycyclobutyl)methyl]-1-methylpyrazole-4-carboxamide

N-[(2,4-difluorophenyl)-(3-hydroxycyclobutyl)methyl]-1-methylpyrazole-4-carboxamide (PubChem CID 91769025) has the molecular formula C16H17F2N3O2 and a molecular weight of 321.33 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)-(3-hydroxycyclobutyl)methyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)-(3-hydroxycyclobutyl)methyl]-1-methylpyrazole-4-carboxamide
PubChem CID91769025
Molecular FormulaC16H17F2N3O2
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC NameN-[(2,4-difluorophenyl)-(3-hydroxycyclobutyl)methyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC(c2ccc(F)cc2F)C2CC(O)C2)cn1
InChIInChI=1S/C16H17F2N3O2/c1-21-8-10(7-19-21)16(23)20-15(9-4-12(22)5-9)13-3-2-11(17)6-14(13)18/h2-3,6-9,12,15,22H,4-5H2,1H3,(H,20,23)
InChIKeyRNDPVQQMPLIMKQ-UHFFFAOYSA-N
XLogP1.94
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)-(3-hydroxycyclobutyl)methyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(2,4-difluorophenyl)-(3-hydroxycyclobutyl)methyl]-1-methylpyrazole-4-carboxamide (CID 91769025) is N-[(2,4-difluorophenyl)-(3-hydroxycyclobutyl)methyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)-(3-hydroxycyclobutyl)methyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(2,4-difluorophenyl)-(3-hydroxycyclobutyl)methyl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)NC(c2ccc(F)cc2F)C2CC(O)C2)cn1.
What is the InChIKey of N-[(2,4-difluorophenyl)-(3-hydroxycyclobutyl)methyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is RNDPVQQMPLIMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O2/c1-21-8-10(7-19-21)16(23)20-15(9-4-12(22)5-9)13-3-2-11(17)6-14(13)18/h2-3,6-9,12,15,22H,4-5H2,1H3,(H,20,23).
What are the key properties of N-[(2,4-difluorophenyl)-(3-hydroxycyclobutyl)methyl]-1-methylpyrazole-4-carboxamide?
N-[(2,4-difluorophenyl)-(3-hydroxycyclobutyl)methyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 321.33 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)-(3-hydroxycyclobutyl)methyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 91769025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).