3-ethyl-N-(1H-imidazol-2-ylmethyl)-N,1-dimethylpyrazole-4-carboxamide

C12H17N5O — CID 113347479

IUPAC3-ethyl-N-(1H-imidazol-2-ylmethyl)-N,1-dimethylpyrazole-4-carboxamide
SMILESCCc1nn(C)cc1C(=O)N(C)Cc1ncc[nH]1
InChIInChI=1S/C12H17N5O/c1-4-10-9(7-17(3)15-10)12(18)16(2)8-11-13-5-6-14-11/h5-7H,4,8H2,1-3H3,(H,13,14)
InChIKeySPDUCMJJXYRLSR-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.98
Rot. Bonds4

About 3-ethyl-N-(1H-imidazol-2-ylmethyl)-N,1-dimethylpyrazole-4-carboxamide

3-ethyl-N-(1H-imidazol-2-ylmethyl)-N,1-dimethylpyrazole-4-carboxamide (PubChem CID 113347479) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-ethyl-N-(1H-imidazol-2-ylmethyl)-N,1-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-(1H-imidazol-2-ylmethyl)-N,1-dimethylpyrazole-4-carboxamide
PubChem CID113347479
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name3-ethyl-N-(1H-imidazol-2-ylmethyl)-N,1-dimethylpyrazole-4-carboxamide
SMILESCCc1nn(C)cc1C(=O)N(C)Cc1ncc[nH]1
InChIInChI=1S/C12H17N5O/c1-4-10-9(7-17(3)15-10)12(18)16(2)8-11-13-5-6-14-11/h5-7H,4,8H2,1-3H3,(H,13,14)
InChIKeySPDUCMJJXYRLSR-UHFFFAOYSA-N
XLogP0.98
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-(1H-imidazol-2-ylmethyl)-N,1-dimethylpyrazole-4-carboxamide?
The IUPAC name of 3-ethyl-N-(1H-imidazol-2-ylmethyl)-N,1-dimethylpyrazole-4-carboxamide (CID 113347479) is 3-ethyl-N-(1H-imidazol-2-ylmethyl)-N,1-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for 3-ethyl-N-(1H-imidazol-2-ylmethyl)-N,1-dimethylpyrazole-4-carboxamide?
The canonical SMILES for 3-ethyl-N-(1H-imidazol-2-ylmethyl)-N,1-dimethylpyrazole-4-carboxamide is CCc1nn(C)cc1C(=O)N(C)Cc1ncc[nH]1.
What is the InChIKey of 3-ethyl-N-(1H-imidazol-2-ylmethyl)-N,1-dimethylpyrazole-4-carboxamide?
The InChIKey is SPDUCMJJXYRLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-4-10-9(7-17(3)15-10)12(18)16(2)8-11-13-5-6-14-11/h5-7H,4,8H2,1-3H3,(H,13,14).
What are the key properties of 3-ethyl-N-(1H-imidazol-2-ylmethyl)-N,1-dimethylpyrazole-4-carboxamide?
3-ethyl-N-(1H-imidazol-2-ylmethyl)-N,1-dimethylpyrazole-4-carboxamide has a molecular weight of 247.30 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-(1H-imidazol-2-ylmethyl)-N,1-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 113347479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).