(5-chloro-1-ethyl-3-methylpyrazol-4-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone

C13H21ClN4O — CID 124590611

IUPAC(5-chloro-1-ethyl-3-methylpyrazol-4-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
SMILESCCn1nc(C)c(C(=O)N2C[C@@H](C)N[C@@H](C)C2)c1Cl
InChIInChI=1S/C13H21ClN4O/c1-5-18-12(14)11(10(4)16-18)13(19)17-6-8(2)15-9(3)7-17/h8-9,15H,5-7H2,1-4H3/t8-,9+
InChIKeyKHTURTWULYACCE-DTORHVGOSA-N
MW284.79 g/mol
LogP1.69
Rot. Bonds2

About (5-chloro-1-ethyl-3-methylpyrazol-4-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone

(5-chloro-1-ethyl-3-methylpyrazol-4-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone (PubChem CID 124590611) has the molecular formula C13H21ClN4O and a molecular weight of 284.79 g/mol. Its IUPAC name is (5-chloro-1-ethyl-3-methylpyrazol-4-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-1-ethyl-3-methylpyrazol-4-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
PubChem CID124590611
Molecular FormulaC13H21ClN4O
Molecular Weight284.79 g/mol
Exact Mass284.14
IUPAC Name(5-chloro-1-ethyl-3-methylpyrazol-4-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
SMILESCCn1nc(C)c(C(=O)N2C[C@@H](C)N[C@@H](C)C2)c1Cl
InChIInChI=1S/C13H21ClN4O/c1-5-18-12(14)11(10(4)16-18)13(19)17-6-8(2)15-9(3)7-17/h8-9,15H,5-7H2,1-4H3/t8-,9+
InChIKeyKHTURTWULYACCE-DTORHVGOSA-N
XLogP1.69
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-chloro-1-ethyl-3-methylpyrazol-4-yl)-(4-cyclopentyl-1,4-diazepan-1-yl)methanone
CID 136528172
(5-chloro-1-ethyl-3-methylpyrazol-4-yl)-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl)methanone
CID 128974424
[(4aS,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(5-chloro-1-ethyl-3-methylpyrazol-4-yl)methanone
CID 129482363
(1-ethyl-3,5-dimethylpyrazol-4-yl)-[3-(oxan-4-ylmethyl)azetidin-1-yl]methanone
CID 154779370
(5-chloro-1-ethyl-3-methylpyrazol-4-yl)-phenylmethanone
CID 22747496
[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 78774100
5-chloro-1-ethyl-N,3-dimethyl-N-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 124613979
(4-chloro-1-ethylpyrrol-2-yl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63872324
(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-[(2S)-2-methylmorpholin-4-yl]methanone
CID 95139427
[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 124589366
(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 111694905
[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of (5-chloro-1-ethyl-3-methylpyrazol-4-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone?
The IUPAC name of (5-chloro-1-ethyl-3-methylpyrazol-4-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone (CID 124590611) is (5-chloro-1-ethyl-3-methylpyrazol-4-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for (5-chloro-1-ethyl-3-methylpyrazol-4-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for (5-chloro-1-ethyl-3-methylpyrazol-4-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone is CCn1nc(C)c(C(=O)N2C[C@@H](C)N[C@@H](C)C2)c1Cl.
What is the InChIKey of (5-chloro-1-ethyl-3-methylpyrazol-4-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone?
The InChIKey is KHTURTWULYACCE-DTORHVGOSA-N. The full InChI is InChI=1S/C13H21ClN4O/c1-5-18-12(14)11(10(4)16-18)13(19)17-6-8(2)15-9(3)7-17/h8-9,15H,5-7H2,1-4H3/t8-,9+.
What are the key properties of (5-chloro-1-ethyl-3-methylpyrazol-4-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone?
(5-chloro-1-ethyl-3-methylpyrazol-4-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone has a molecular weight of 284.79 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1-ethyl-3-methylpyrazol-4-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 124590611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).