N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1,5-dimethylpyrazole-4-carboxamide

C18H22ClN3O2 — CID 138998224

IUPACN-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1,5-dimethylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NCC2(c3ccccc3Cl)CCOCC2)cnn1C
InChIInChI=1S/C18H22ClN3O2/c1-13-14(11-21-22(13)2)17(23)20-12-18(7-9-24-10-8-18)15-5-3-4-6-16(15)19/h3-6,11H,7-10,12H2,1-2H3,(H,20,23)
InChIKeyAOKYFHFBQZTSHU-UHFFFAOYSA-N
MW347.85 g/mol
LogP2.86
Rot. Bonds4

About N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1,5-dimethylpyrazole-4-carboxamide

N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1,5-dimethylpyrazole-4-carboxamide (PubChem CID 138998224) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1,5-dimethylpyrazole-4-carboxamide
PubChem CID138998224
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC NameN-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1,5-dimethylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NCC2(c3ccccc3Cl)CCOCC2)cnn1C
InChIInChI=1S/C18H22ClN3O2/c1-13-14(11-21-22(13)2)17(23)20-12-18(7-9-24-10-8-18)15-5-3-4-6-16(15)19/h3-6,11H,7-10,12H2,1-2H3,(H,20,23)
InChIKeyAOKYFHFBQZTSHU-UHFFFAOYSA-N
XLogP2.86
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]acetamide;hydrochloride
CID 119320209
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-1,5-dimethylpyrazole-4-carboxamide
CID 80717583
3-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-1-(2-hydroxyethyl)urea
CID 111105530
N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-4-(methylamino)butanamide;hydrochloride
CID 119777736
3-amino-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]butanamide;hydrochloride
CID 119777768
2-(aminomethyl)-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1,3-thiazole-4-carboxamide
CID 119777761
2-amino-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-methoxypropanamide;hydrochloride
CID 120989233
ethyl (2R)-2-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]propanoate
CID 96549803
N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-(1-methyltetrazol-5-yl)ethanamine
CID 139005932
N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-2-(pyrazol-1-ylmethyl)benzamide
CID 46975477
N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-2-methylbenzamide
CID 27449030
2-amino-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2-(oxan-4-yl)acetamide
CID 120792510

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1,5-dimethylpyrazole-4-carboxamide (CID 138998224) is N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1,5-dimethylpyrazole-4-carboxamide is Cc1c(C(=O)NCC2(c3ccccc3Cl)CCOCC2)cnn1C.
What is the InChIKey of N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1,5-dimethylpyrazole-4-carboxamide?
The InChIKey is AOKYFHFBQZTSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-13-14(11-21-22(13)2)17(23)20-12-18(7-9-24-10-8-18)15-5-3-4-6-16(15)19/h3-6,11H,7-10,12H2,1-2H3,(H,20,23).
What are the key properties of N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1,5-dimethylpyrazole-4-carboxamide?
N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1,5-dimethylpyrazole-4-carboxamide has a molecular weight of 347.85 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 138998224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).