N-[4-tert-butyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-3,3-dimethylbutanamide

C19H31F2N3O — CID 172633779

IUPACN-[4-tert-butyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-3,3-dimethylbutanamide
SMILESCn1nc(CC2CC(F)(F)C2)c(C(C)(C)C)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C19H31F2N3O/c1-17(2,3)11-14(25)22-16-15(18(4,5)6)13(23-24(16)7)8-12-9-19(20,21)10-12/h12H,8-11H2,1-7H3,(H,22,25)
InChIKeyJBOQZOAWFVUNIJ-UHFFFAOYSA-N
MW355.47 g/mol
LogP4.68
Rot. Bonds4

About N-[4-tert-butyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-3,3-dimethylbutanamide

N-[4-tert-butyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-3,3-dimethylbutanamide (PubChem CID 172633779) has the molecular formula C19H31F2N3O and a molecular weight of 355.47 g/mol. Its IUPAC name is N-[4-tert-butyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[4-tert-butyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-3,3-dimethylbutanamide
PubChem CID172633779
Molecular FormulaC19H31F2N3O
Molecular Weight355.47 g/mol
Exact Mass355.24
IUPAC NameN-[4-tert-butyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-3,3-dimethylbutanamide
SMILESCn1nc(CC2CC(F)(F)C2)c(C(C)(C)C)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C19H31F2N3O/c1-17(2,3)11-14(25)22-16-15(18(4,5)6)13(23-24(16)7)8-12-9-19(20,21)10-12/h12H,8-11H2,1-7H3,(H,22,25)
InChIKeyJBOQZOAWFVUNIJ-UHFFFAOYSA-N
XLogP4.68
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-tert-butyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[4-tert-butyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-3,3-dimethylbutanamide (CID 172633779) is N-[4-tert-butyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[4-tert-butyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[4-tert-butyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-3,3-dimethylbutanamide is Cn1nc(CC2CC(F)(F)C2)c(C(C)(C)C)c1NC(=O)CC(C)(C)C.
What is the InChIKey of N-[4-tert-butyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-3,3-dimethylbutanamide?
The InChIKey is JBOQZOAWFVUNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F2N3O/c1-17(2,3)11-14(25)22-16-15(18(4,5)6)13(23-24(16)7)8-12-9-19(20,21)10-12/h12H,8-11H2,1-7H3,(H,22,25).
What are the key properties of N-[4-tert-butyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-3,3-dimethylbutanamide?
N-[4-tert-butyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-3,3-dimethylbutanamide has a molecular weight of 355.47 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-tert-butyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 172633779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).