N-[(2S)-2-cyanopropyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide

C18H22N4O — CID 94823913

IUPACN-[(2S)-2-cyanopropyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)N(C)C[C@H](C)C#N
InChIInChI=1S/C18H22N4O/c1-13(11-19)12-21(4)18(23)10-17-14(2)20-22(15(17)3)16-8-6-5-7-9-16/h5-9,13H,10,12H2,1-4H3/t13-/m1/s1
InChIKeyWWCHQZVFEYHEMR-CYBMUJFWSA-N
MW310.40 g/mol
LogP2.65
Rot. Bonds5

About N-[(2S)-2-cyanopropyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide

N-[(2S)-2-cyanopropyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide (PubChem CID 94823913) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is N-[(2S)-2-cyanopropyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(2S)-2-cyanopropyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide
PubChem CID94823913
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC NameN-[(2S)-2-cyanopropyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)N(C)C[C@H](C)C#N
InChIInChI=1S/C18H22N4O/c1-13(11-19)12-21(4)18(23)10-17-14(2)20-22(15(17)3)16-8-6-5-7-9-16/h5-9,13H,10,12H2,1-4H3/t13-/m1/s1
InChIKeyWWCHQZVFEYHEMR-CYBMUJFWSA-N
XLogP2.65
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyanopropyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide?
The IUPAC name of N-[(2S)-2-cyanopropyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide (CID 94823913) is N-[(2S)-2-cyanopropyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide.
What is the SMILES notation for N-[(2S)-2-cyanopropyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide?
The canonical SMILES for N-[(2S)-2-cyanopropyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide is Cc1nn(-c2ccccc2)c(C)c1CC(=O)N(C)C[C@H](C)C#N.
What is the InChIKey of N-[(2S)-2-cyanopropyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide?
The InChIKey is WWCHQZVFEYHEMR-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H22N4O/c1-13(11-19)12-21(4)18(23)10-17-14(2)20-22(15(17)3)16-8-6-5-7-9-16/h5-9,13H,10,12H2,1-4H3/t13-/m1/s1.
What are the key properties of N-[(2S)-2-cyanopropyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide?
N-[(2S)-2-cyanopropyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide has a molecular weight of 310.40 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-cyanopropyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide is sourced from PubChem (CID 94823913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).