(4-chloro-1-propan-2-ylpyrazol-5-yl)-(3-methylsulfonylphenyl)methanamine

C14H18ClN3O2S — CID 105041737

IUPAC(4-chloro-1-propan-2-ylpyrazol-5-yl)-(3-methylsulfonylphenyl)methanamine
SMILESCC(C)n1ncc(Cl)c1C(N)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C14H18ClN3O2S/c1-9(2)18-14(12(15)8-17-18)13(16)10-5-4-6-11(7-10)21(3,19)20/h4-9,13H,16H2,1-3H3
InChIKeyMMENAOYXWMRANK-UHFFFAOYSA-N
MW327.84 g/mol
LogP2.57
Rot. Bonds4

About (4-chloro-1-propan-2-ylpyrazol-5-yl)-(3-methylsulfonylphenyl)methanamine

(4-chloro-1-propan-2-ylpyrazol-5-yl)-(3-methylsulfonylphenyl)methanamine (PubChem CID 105041737) has the molecular formula C14H18ClN3O2S and a molecular weight of 327.84 g/mol. Its IUPAC name is (4-chloro-1-propan-2-ylpyrazol-5-yl)-(3-methylsulfonylphenyl)methanamine.

Molecular Properties

Compound Name(4-chloro-1-propan-2-ylpyrazol-5-yl)-(3-methylsulfonylphenyl)methanamine
PubChem CID105041737
Molecular FormulaC14H18ClN3O2S
Molecular Weight327.84 g/mol
Exact Mass327.08
IUPAC Name(4-chloro-1-propan-2-ylpyrazol-5-yl)-(3-methylsulfonylphenyl)methanamine
SMILESCC(C)n1ncc(Cl)c1C(N)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C14H18ClN3O2S/c1-9(2)18-14(12(15)8-17-18)13(16)10-5-4-6-11(7-10)21(3,19)20/h4-9,13H,16H2,1-3H3
InChIKeyMMENAOYXWMRANK-UHFFFAOYSA-N
XLogP2.57
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-chloro-1-propan-2-ylpyrazol-5-yl)-(3-fluoro-4-methylphenyl)methanamine
CID 114646818
(3-chlorophenyl)-(3-methylsulfonylphenyl)methanamine
CID 115811597
(3-bromo-4-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine
CID 105041750
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1H-inden-5-yl)methanamine
CID 105041746
(4-chloro-1-propan-2-ylpyrazol-5-yl)-quinolin-6-ylmethanamine
CID 114651326
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-chlorophenyl)methanamine
CID 114646500
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-ethylphenyl)methanamine
CID 114646624
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-methylsulfonylethanamine
CID 105041731
(1R)-2-methyl-1-(3-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 162344134
(2-chloro-6-fluorophenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine
CID 105041728
(2-chloro-4,5-difluorophenyl)-(3-methylsulfonylphenyl)methanamine
CID 107475895
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,5-dichlorophenyl)methanamine
CID 105041781

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-propan-2-ylpyrazol-5-yl)-(3-methylsulfonylphenyl)methanamine?
The IUPAC name of (4-chloro-1-propan-2-ylpyrazol-5-yl)-(3-methylsulfonylphenyl)methanamine (CID 105041737) is (4-chloro-1-propan-2-ylpyrazol-5-yl)-(3-methylsulfonylphenyl)methanamine.
What is the SMILES notation for (4-chloro-1-propan-2-ylpyrazol-5-yl)-(3-methylsulfonylphenyl)methanamine?
The canonical SMILES for (4-chloro-1-propan-2-ylpyrazol-5-yl)-(3-methylsulfonylphenyl)methanamine is CC(C)n1ncc(Cl)c1C(N)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of (4-chloro-1-propan-2-ylpyrazol-5-yl)-(3-methylsulfonylphenyl)methanamine?
The InChIKey is MMENAOYXWMRANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2S/c1-9(2)18-14(12(15)8-17-18)13(16)10-5-4-6-11(7-10)21(3,19)20/h4-9,13H,16H2,1-3H3.
What are the key properties of (4-chloro-1-propan-2-ylpyrazol-5-yl)-(3-methylsulfonylphenyl)methanamine?
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(3-methylsulfonylphenyl)methanamine has a molecular weight of 327.84 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-propan-2-ylpyrazol-5-yl)-(3-methylsulfonylphenyl)methanamine is sourced from PubChem (CID 105041737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).