4-chloro-1,3-dimethyl-N-[(2S)-1-(methylamino)-1-oxopentan-2-yl]pyrazole-5-carboxamide

C12H19ClN4O2 — CID 99948136

IUPAC4-chloro-1,3-dimethyl-N-[(2S)-1-(methylamino)-1-oxopentan-2-yl]pyrazole-5-carboxamide
SMILESCCC[C@H](NC(=O)c1c(Cl)c(C)nn1C)C(=O)NC
InChIInChI=1S/C12H19ClN4O2/c1-5-6-8(11(18)14-3)15-12(19)10-9(13)7(2)16-17(10)4/h8H,5-6H2,1-4H3,(H,14,18)(H,15,19)/t8-/m0/s1
InChIKeyXWEIMZBMZWSSLK-QMMMGPOBSA-N
MW286.76 g/mol
LogP1.03
Rot. Bonds5

About 4-chloro-1,3-dimethyl-N-[(2S)-1-(methylamino)-1-oxopentan-2-yl]pyrazole-5-carboxamide

4-chloro-1,3-dimethyl-N-[(2S)-1-(methylamino)-1-oxopentan-2-yl]pyrazole-5-carboxamide (PubChem CID 99948136) has the molecular formula C12H19ClN4O2 and a molecular weight of 286.76 g/mol. Its IUPAC name is 4-chloro-1,3-dimethyl-N-[(2S)-1-(methylamino)-1-oxopentan-2-yl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-1,3-dimethyl-N-[(2S)-1-(methylamino)-1-oxopentan-2-yl]pyrazole-5-carboxamide
PubChem CID99948136
Molecular FormulaC12H19ClN4O2
Molecular Weight286.76 g/mol
Exact Mass286.12
IUPAC Name4-chloro-1,3-dimethyl-N-[(2S)-1-(methylamino)-1-oxopentan-2-yl]pyrazole-5-carboxamide
SMILESCCC[C@H](NC(=O)c1c(Cl)c(C)nn1C)C(=O)NC
InChIInChI=1S/C12H19ClN4O2/c1-5-6-8(11(18)14-3)15-12(19)10-9(13)7(2)16-17(10)4/h8H,5-6H2,1-4H3,(H,14,18)(H,15,19)/t8-/m0/s1
InChIKeyXWEIMZBMZWSSLK-QMMMGPOBSA-N
XLogP1.03
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,3-dimethyl-N-[(2S)-1-(methylamino)-1-oxopentan-2-yl]pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-1,3-dimethyl-N-[(2S)-1-(methylamino)-1-oxopentan-2-yl]pyrazole-5-carboxamide (CID 99948136) is 4-chloro-1,3-dimethyl-N-[(2S)-1-(methylamino)-1-oxopentan-2-yl]pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-1,3-dimethyl-N-[(2S)-1-(methylamino)-1-oxopentan-2-yl]pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-1,3-dimethyl-N-[(2S)-1-(methylamino)-1-oxopentan-2-yl]pyrazole-5-carboxamide is CCC[C@H](NC(=O)c1c(Cl)c(C)nn1C)C(=O)NC.
What is the InChIKey of 4-chloro-1,3-dimethyl-N-[(2S)-1-(methylamino)-1-oxopentan-2-yl]pyrazole-5-carboxamide?
The InChIKey is XWEIMZBMZWSSLK-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H19ClN4O2/c1-5-6-8(11(18)14-3)15-12(19)10-9(13)7(2)16-17(10)4/h8H,5-6H2,1-4H3,(H,14,18)(H,15,19)/t8-/m0/s1.
What are the key properties of 4-chloro-1,3-dimethyl-N-[(2S)-1-(methylamino)-1-oxopentan-2-yl]pyrazole-5-carboxamide?
4-chloro-1,3-dimethyl-N-[(2S)-1-(methylamino)-1-oxopentan-2-yl]pyrazole-5-carboxamide has a molecular weight of 286.76 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,3-dimethyl-N-[(2S)-1-(methylamino)-1-oxopentan-2-yl]pyrazole-5-carboxamide is sourced from PubChem (CID 99948136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).