4-chloro-N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1,3-dimethylpyrazole-5-carboxamide

C12H17ClN6O — CID 126448966

IUPAC4-chloro-N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1,3-dimethylpyrazole-5-carboxamide
SMILESCCn1ncnc1[C@H](C)NC(=O)c1c(Cl)c(C)nn1C
InChIInChI=1S/C12H17ClN6O/c1-5-19-11(14-6-15-19)8(3)16-12(20)10-9(13)7(2)17-18(10)4/h6,8H,5H2,1-4H3,(H,16,20)/t8-/m0/s1
InChIKeyXVWUXFYXBVUHRS-QMMMGPOBSA-N
MW296.76 g/mol
LogP1.48
Rot. Bonds4

About 4-chloro-N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1,3-dimethylpyrazole-5-carboxamide

4-chloro-N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 126448966) has the molecular formula C12H17ClN6O and a molecular weight of 296.76 g/mol. Its IUPAC name is 4-chloro-N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1,3-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1,3-dimethylpyrazole-5-carboxamide
PubChem CID126448966
Molecular FormulaC12H17ClN6O
Molecular Weight296.76 g/mol
Exact Mass296.12
IUPAC Name4-chloro-N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1,3-dimethylpyrazole-5-carboxamide
SMILESCCn1ncnc1[C@H](C)NC(=O)c1c(Cl)c(C)nn1C
InChIInChI=1S/C12H17ClN6O/c1-5-19-11(14-6-15-19)8(3)16-12(20)10-9(13)7(2)17-18(10)4/h6,8H,5H2,1-4H3,(H,16,20)/t8-/m0/s1
InChIKeyXVWUXFYXBVUHRS-QMMMGPOBSA-N
XLogP1.48
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1,3-dimethylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1,3-dimethylpyrazole-5-carboxamide (CID 126448966) is 4-chloro-N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1,3-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1,3-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1,3-dimethylpyrazole-5-carboxamide is CCn1ncnc1[C@H](C)NC(=O)c1c(Cl)c(C)nn1C.
What is the InChIKey of 4-chloro-N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1,3-dimethylpyrazole-5-carboxamide?
The InChIKey is XVWUXFYXBVUHRS-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17ClN6O/c1-5-19-11(14-6-15-19)8(3)16-12(20)10-9(13)7(2)17-18(10)4/h6,8H,5H2,1-4H3,(H,16,20)/t8-/m0/s1.
What are the key properties of 4-chloro-N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1,3-dimethylpyrazole-5-carboxamide?
4-chloro-N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1,3-dimethylpyrazole-5-carboxamide has a molecular weight of 296.76 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 126448966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).