(3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]butanamide

C16H23N5O2 — CID 125166393

IUPAC(3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]butanamide
SMILESCC(=O)c1c(C)nn([C@@H](C)CC(=O)NCCc2ccn[nH]2)c1C
InChIInChI=1S/C16H23N5O2/c1-10(21-12(3)16(13(4)22)11(2)20-21)9-15(23)17-7-5-14-6-8-18-19-14/h6,8,10H,5,7,9H2,1-4H3,(H,17,23)(H,18,19)/t10-/m0/s1
InChIKeyBDXGPSMYFULQSV-JTQLQIEISA-N
MW317.39 g/mol
LogP1.74
Rot. Bonds7

About (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]butanamide

(3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]butanamide (PubChem CID 125166393) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]butanamide.

Molecular Properties

Compound Name(3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]butanamide
PubChem CID125166393
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name(3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]butanamide
SMILESCC(=O)c1c(C)nn([C@@H](C)CC(=O)NCCc2ccn[nH]2)c1C
InChIInChI=1S/C16H23N5O2/c1-10(21-12(3)16(13(4)22)11(2)20-21)9-15(23)17-7-5-14-6-8-18-19-14/h6,8,10H,5,7,9H2,1-4H3,(H,17,23)(H,18,19)/t10-/m0/s1
InChIKeyBDXGPSMYFULQSV-JTQLQIEISA-N
XLogP1.74
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[2-(3-fluorophenyl)ethyl]butanamide
CID 126428560
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CID 125441014
2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]acetamide
CID 122558708
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]butanamide
CID 119063424
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(oxan-4-yl)butanamide
CID 118795493
(3R)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(4-methoxy-3-methylphenyl)ethyl]butanamide
CID 51597392
4-methyl-N-[2-(1H-pyrazol-5-yl)ethyl]benzamide
CID 110731764
N-(2-methylpropyl)-3-(1H-pyrazol-5-yl)propanamide
CID 170982015
(3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one
CID 126449738
3-methyl-N-(1H-pyrazol-5-ylmethyl)pentanamide
CID 114875503
(3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 97113863
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
CID 77081443

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]butanamide?
The IUPAC name of (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]butanamide (CID 125166393) is (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]butanamide.
What is the SMILES notation for (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]butanamide?
The canonical SMILES for (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]butanamide is CC(=O)c1c(C)nn([C@@H](C)CC(=O)NCCc2ccn[nH]2)c1C.
What is the InChIKey of (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]butanamide?
The InChIKey is BDXGPSMYFULQSV-JTQLQIEISA-N. The full InChI is InChI=1S/C16H23N5O2/c1-10(21-12(3)16(13(4)22)11(2)20-21)9-15(23)17-7-5-14-6-8-18-19-14/h6,8,10H,5,7,9H2,1-4H3,(H,17,23)(H,18,19)/t10-/m0/s1.
What are the key properties of (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]butanamide?
(3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]butanamide has a molecular weight of 317.39 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]butanamide is sourced from PubChem (CID 125166393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).