N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-3-methylbutanamide

C18H25N3O2 — CID 5164871

IUPACN-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-3-methylbutanamide
SMILESCc1nn(C)c(Oc2ccccc2)c1CCNC(=O)CC(C)C
InChIInChI=1S/C18H25N3O2/c1-13(2)12-17(22)19-11-10-16-14(3)20-21(4)18(16)23-15-8-6-5-7-9-15/h5-9,13H,10-12H2,1-4H3,(H,19,22)
InChIKeyGAWFIFAVYXSISC-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.23
Rot. Bonds7

About N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-3-methylbutanamide

N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-3-methylbutanamide (PubChem CID 5164871) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-3-methylbutanamide
PubChem CID5164871
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC NameN-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-3-methylbutanamide
SMILESCc1nn(C)c(Oc2ccccc2)c1CCNC(=O)CC(C)C
InChIInChI=1S/C18H25N3O2/c1-13(2)12-17(22)19-11-10-16-14(3)20-21(4)18(16)23-15-8-6-5-7-9-15/h5-9,13H,10-12H2,1-4H3,(H,19,22)
InChIKeyGAWFIFAVYXSISC-UHFFFAOYSA-N
XLogP3.23
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-3-methylbutanamide?
The IUPAC name of N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-3-methylbutanamide (CID 5164871) is N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-3-methylbutanamide.
What is the SMILES notation for N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-3-methylbutanamide?
The canonical SMILES for N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-3-methylbutanamide is Cc1nn(C)c(Oc2ccccc2)c1CCNC(=O)CC(C)C.
What is the InChIKey of N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-3-methylbutanamide?
The InChIKey is GAWFIFAVYXSISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-13(2)12-17(22)19-11-10-16-14(3)20-21(4)18(16)23-15-8-6-5-7-9-15/h5-9,13H,10-12H2,1-4H3,(H,19,22).
What are the key properties of N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-3-methylbutanamide?
N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-3-methylbutanamide has a molecular weight of 315.42 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-3-methylbutanamide is sourced from PubChem (CID 5164871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).