(2R)-N'-[2-(4-chlorophenyl)sulfanylacetyl]-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanehydrazide

C18H23ClN4O2S — CID 95777525

IUPAC(2R)-N'-[2-(4-chlorophenyl)sulfanylacetyl]-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanehydrazide
SMILESCc1nn(C)c(C)c1C[C@@H](C)C(=O)NNC(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN4O2S/c1-11(9-16-12(2)22-23(4)13(16)3)18(25)21-20-17(24)10-26-15-7-5-14(19)6-8-15/h5-8,11H,9-10H2,1-4H3,(H,20,24)(H,21,25)/t11-/m1/s1
InChIKeyCAHRHHUJBNRHCX-LLVKDONJSA-N
MW394.93 g/mol
LogP2.81
Rot. Bonds6

About (2R)-N'-[2-(4-chlorophenyl)sulfanylacetyl]-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanehydrazide

(2R)-N'-[2-(4-chlorophenyl)sulfanylacetyl]-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanehydrazide (PubChem CID 95777525) has the molecular formula C18H23ClN4O2S and a molecular weight of 394.93 g/mol. Its IUPAC name is (2R)-N'-[2-(4-chlorophenyl)sulfanylacetyl]-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanehydrazide.

Molecular Properties

Compound Name(2R)-N'-[2-(4-chlorophenyl)sulfanylacetyl]-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanehydrazide
PubChem CID95777525
Molecular FormulaC18H23ClN4O2S
Molecular Weight394.93 g/mol
Exact Mass394.12
IUPAC Name(2R)-N'-[2-(4-chlorophenyl)sulfanylacetyl]-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanehydrazide
SMILESCc1nn(C)c(C)c1C[C@@H](C)C(=O)NNC(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN4O2S/c1-11(9-16-12(2)22-23(4)13(16)3)18(25)21-20-17(24)10-26-15-7-5-14(19)6-8-15/h5-8,11H,9-10H2,1-4H3,(H,20,24)(H,21,25)/t11-/m1/s1
InChIKeyCAHRHHUJBNRHCX-LLVKDONJSA-N
XLogP2.81
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.93
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 110004546
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CID 36850430
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 41444293
(2R)-N'-[2-(1-adamantyl)acetyl]-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanehydrazide
CID 95777128
(2R)-2-(4-chlorophenyl)sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8647899
N'-[2-(4-chlorophenyl)sulfanylacetyl]-2-phenylmethoxypropanehydrazide
CID 55647951
N-(2-amino-2-phenylethyl)-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride
CID 119529693
3-methyl-2-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]butanoic acid
CID 119170294
4-[[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]methyl]benzoic acid
CID 119165575
2-(4-chlorophenyl)sulfanyl-N-(4,5,6-trimethylpyrimidin-2-yl)acetamide
CID 162631847
4-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]butanoic acid
CID 119170957
N-(2-aminoethyl)-2-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]benzamide;dihydrochloride
CID 120603325

Frequently Asked Questions

What is the IUPAC name of (2R)-N'-[2-(4-chlorophenyl)sulfanylacetyl]-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanehydrazide?
The IUPAC name of (2R)-N'-[2-(4-chlorophenyl)sulfanylacetyl]-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanehydrazide (CID 95777525) is (2R)-N'-[2-(4-chlorophenyl)sulfanylacetyl]-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanehydrazide.
What is the SMILES notation for (2R)-N'-[2-(4-chlorophenyl)sulfanylacetyl]-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanehydrazide?
The canonical SMILES for (2R)-N'-[2-(4-chlorophenyl)sulfanylacetyl]-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanehydrazide is Cc1nn(C)c(C)c1C[C@@H](C)C(=O)NNC(=O)CSc1ccc(Cl)cc1.
What is the InChIKey of (2R)-N'-[2-(4-chlorophenyl)sulfanylacetyl]-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanehydrazide?
The InChIKey is CAHRHHUJBNRHCX-LLVKDONJSA-N. The full InChI is InChI=1S/C18H23ClN4O2S/c1-11(9-16-12(2)22-23(4)13(16)3)18(25)21-20-17(24)10-26-15-7-5-14(19)6-8-15/h5-8,11H,9-10H2,1-4H3,(H,20,24)(H,21,25)/t11-/m1/s1.
What are the key properties of (2R)-N'-[2-(4-chlorophenyl)sulfanylacetyl]-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanehydrazide?
(2R)-N'-[2-(4-chlorophenyl)sulfanylacetyl]-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanehydrazide has a molecular weight of 394.93 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N'-[2-(4-chlorophenyl)sulfanylacetyl]-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanehydrazide is sourced from PubChem (CID 95777525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).