1-[4-chloro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]butan-2-amine

C14H18ClN3S — CID 114866413

IUPAC1-[4-chloro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Cl)cc1Sc1cnn(C)c1
InChIInChI=1S/C14H18ClN3S/c1-3-12(16)6-10-4-5-11(15)7-14(10)19-13-8-17-18(2)9-13/h4-5,7-9,12H,3,6,16H2,1-2H3
InChIKeyISNFJWHVWRKEMX-UHFFFAOYSA-N
MW295.84 g/mol
LogP3.50
Rot. Bonds5

About 1-[4-chloro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]butan-2-amine

1-[4-chloro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]butan-2-amine (PubChem CID 114866413) has the molecular formula C14H18ClN3S and a molecular weight of 295.84 g/mol. Its IUPAC name is 1-[4-chloro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]butan-2-amine.

Molecular Properties

Compound Name1-[4-chloro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]butan-2-amine
PubChem CID114866413
Molecular FormulaC14H18ClN3S
Molecular Weight295.84 g/mol
Exact Mass295.09
IUPAC Name1-[4-chloro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Cl)cc1Sc1cnn(C)c1
InChIInChI=1S/C14H18ClN3S/c1-3-12(16)6-10-4-5-11(15)7-14(10)19-13-8-17-18(2)9-13/h4-5,7-9,12H,3,6,16H2,1-2H3
InChIKeyISNFJWHVWRKEMX-UHFFFAOYSA-N
XLogP3.50
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.84
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]butan-2-amine
CID 114866455
1-[4-chloro-2-(3-chlorophenyl)sulfanylphenyl]butan-2-amine
CID 114866298
5-chloro-2-(1-methylpyrazol-4-yl)sulfanylaniline
CID 61384655
1-[2-(4-bromophenyl)sulfanyl-4-chlorophenyl]butan-2-amine
CID 114866171
1-[6-(1-methylpyrazol-4-yl)sulfanyl-3-pyridinyl]butan-2-amine
CID 80645212
1-[2-[(3-bromo-2-pyridinyl)sulfanyl]-4-chlorophenyl]butan-2-amine
CID 114866429
1-[4-chloro-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]butan-2-amine
CID 106927175
1-[4-chloro-2-(3-methylbutan-2-ylsulfanyl)phenyl]butan-2-amine
CID 107762391
5-chloro-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile
CID 62492587
1-[2-(2,5-dichlorophenyl)sulfanylphenyl]butan-2-amine
CID 63817901
(1S)-1-[3-chloro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanamine
CID 78938909
1-[2-methyl-4-(1-methylpyrazol-4-yl)sulfanylphenyl]propan-2-amine
CID 63818212

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]butan-2-amine?
The IUPAC name of 1-[4-chloro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]butan-2-amine (CID 114866413) is 1-[4-chloro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]butan-2-amine.
What is the SMILES notation for 1-[4-chloro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]butan-2-amine?
The canonical SMILES for 1-[4-chloro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]butan-2-amine is CCC(N)Cc1ccc(Cl)cc1Sc1cnn(C)c1.
What is the InChIKey of 1-[4-chloro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]butan-2-amine?
The InChIKey is ISNFJWHVWRKEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3S/c1-3-12(16)6-10-4-5-11(15)7-14(10)19-13-8-17-18(2)9-13/h4-5,7-9,12H,3,6,16H2,1-2H3.
What are the key properties of 1-[4-chloro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]butan-2-amine?
1-[4-chloro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]butan-2-amine has a molecular weight of 295.84 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]butan-2-amine is sourced from PubChem (CID 114866413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).