N-[3-[(3-chlorophenyl)methoxy]-2-pyridinyl]-5-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide

C21H23ClN4O2 — CID 75470466

IUPACN-[3-[(3-chlorophenyl)methoxy]-2-pyridinyl]-5-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ncccc2OCc2cccc(Cl)c2)cnn1CC(C)C
InChIInChI=1S/C21H23ClN4O2/c1-14(2)12-26-15(3)18(11-24-26)21(27)25-20-19(8-5-9-23-20)28-13-16-6-4-7-17(22)10-16/h4-11,14H,12-13H2,1-3H3,(H,23,25,27)
InChIKeyNEJZFXDZGYJSNG-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.73
Rot. Bonds7

About N-[3-[(3-chlorophenyl)methoxy]-2-pyridinyl]-5-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide

N-[3-[(3-chlorophenyl)methoxy]-2-pyridinyl]-5-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide (PubChem CID 75470466) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is N-[3-[(3-chlorophenyl)methoxy]-2-pyridinyl]-5-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(3-chlorophenyl)methoxy]-2-pyridinyl]-5-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide
PubChem CID75470466
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC NameN-[3-[(3-chlorophenyl)methoxy]-2-pyridinyl]-5-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ncccc2OCc2cccc(Cl)c2)cnn1CC(C)C
InChIInChI=1S/C21H23ClN4O2/c1-14(2)12-26-15(3)18(11-24-26)21(27)25-20-19(8-5-9-23-20)28-13-16-6-4-7-17(22)10-16/h4-11,14H,12-13H2,1-3H3,(H,23,25,27)
InChIKeyNEJZFXDZGYJSNG-UHFFFAOYSA-N
XLogP4.73
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-chlorophenyl)methoxy]-2-pyridinyl]-5-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide?
The IUPAC name of N-[3-[(3-chlorophenyl)methoxy]-2-pyridinyl]-5-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide (CID 75470466) is N-[3-[(3-chlorophenyl)methoxy]-2-pyridinyl]-5-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-[(3-chlorophenyl)methoxy]-2-pyridinyl]-5-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[3-[(3-chlorophenyl)methoxy]-2-pyridinyl]-5-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide is Cc1c(C(=O)Nc2ncccc2OCc2cccc(Cl)c2)cnn1CC(C)C.
What is the InChIKey of N-[3-[(3-chlorophenyl)methoxy]-2-pyridinyl]-5-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide?
The InChIKey is NEJZFXDZGYJSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-14(2)12-26-15(3)18(11-24-26)21(27)25-20-19(8-5-9-23-20)28-13-16-6-4-7-17(22)10-16/h4-11,14H,12-13H2,1-3H3,(H,23,25,27).
What are the key properties of N-[3-[(3-chlorophenyl)methoxy]-2-pyridinyl]-5-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide?
N-[3-[(3-chlorophenyl)methoxy]-2-pyridinyl]-5-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide has a molecular weight of 398.89 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-chlorophenyl)methoxy]-2-pyridinyl]-5-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide is sourced from PubChem (CID 75470466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).