(2S,3R)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine

C14H22ClN5 — CID 95287674

IUPAC(2S,3R)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine
SMILESCc1cnn([C@H](C)[C@H](C)NCc2c(C)nn(C)c2Cl)c1
InChIInChI=1S/C14H22ClN5/c1-9-6-17-20(8-9)12(4)10(2)16-7-13-11(3)18-19(5)14(13)15/h6,8,10,12,16H,7H2,1-5H3/t10-,12+/m0/s1
InChIKeyYTOQOBKTRGFREL-CMPLNLGQSA-N
MW295.82 g/mol
LogP2.63
Rot. Bonds5

About (2S,3R)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine

(2S,3R)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine (PubChem CID 95287674) has the molecular formula C14H22ClN5 and a molecular weight of 295.82 g/mol. Its IUPAC name is (2S,3R)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine.

Molecular Properties

Compound Name(2S,3R)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine
PubChem CID95287674
Molecular FormulaC14H22ClN5
Molecular Weight295.82 g/mol
Exact Mass295.16
IUPAC Name(2S,3R)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine
SMILESCc1cnn([C@H](C)[C@H](C)NCc2c(C)nn(C)c2Cl)c1
InChIInChI=1S/C14H22ClN5/c1-9-6-17-20(8-9)12(4)10(2)16-7-13-11(3)18-19(5)14(13)15/h6,8,10,12,16H,7H2,1-5H3/t10-,12+/m0/s1
InChIKeyYTOQOBKTRGFREL-CMPLNLGQSA-N
XLogP2.63
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.82
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine
CID 95291818
(2R,3S)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine
CID 95291817
(2R,3R)-3-(4-methylpyrazol-1-yl)-N-(pyridin-4-ylmethyl)butan-2-amine
CID 95286279
(2R,3R)-3-(4-methylpyrazol-1-yl)-N-(thiophen-3-ylmethyl)butan-2-amine
CID 95291194
(2R,3S)-3-(4-methylpyrazol-1-yl)-N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]butan-2-amine
CID 95288395
(2S,3R)-3-(4-methylpyrazol-1-yl)-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]butan-2-amine
CID 95311175
(2R,3R)-3-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine
CID 95290323
(2S,3R)-3-(4-methylpyrazol-1-yl)-N-(1,3-thiazol-4-ylmethyl)butan-2-amine
CID 95304965
(2R,3S)-3-(4-methylpyrazol-1-yl)-N-(2-propan-2-yloxyethyl)butan-2-amine
CID 95285990
6-methyl-2-[[[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]pyridin-3-ol
CID 95298588
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methylhexan-2-amine
CID 115907864
(2S,3R)-N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine
CID 95302392

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine?
The IUPAC name of (2S,3R)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine (CID 95287674) is (2S,3R)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine.
What is the SMILES notation for (2S,3R)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine?
The canonical SMILES for (2S,3R)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine is Cc1cnn([C@H](C)[C@H](C)NCc2c(C)nn(C)c2Cl)c1.
What is the InChIKey of (2S,3R)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine?
The InChIKey is YTOQOBKTRGFREL-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H22ClN5/c1-9-6-17-20(8-9)12(4)10(2)16-7-13-11(3)18-19(5)14(13)15/h6,8,10,12,16H,7H2,1-5H3/t10-,12+/m0/s1.
What are the key properties of (2S,3R)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine?
(2S,3R)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine has a molecular weight of 295.82 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine is sourced from PubChem (CID 95287674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).