4-bromo-1-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide

C12H16BrN5O — CID 19267328

IUPAC4-bromo-1-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
SMILESCCn1cc(CNC(=O)c2nn(CC)cc2Br)cn1
InChIInChI=1S/C12H16BrN5O/c1-3-17-7-9(6-15-17)5-14-12(19)11-10(13)8-18(4-2)16-11/h6-8H,3-5H2,1-2H3,(H,14,19)
InChIKeyVRSPVAWGOIQOBD-UHFFFAOYSA-N
MW326.20 g/mol
LogP1.81
Rot. Bonds5

About 4-bromo-1-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide

4-bromo-1-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide (PubChem CID 19267328) has the molecular formula C12H16BrN5O and a molecular weight of 326.20 g/mol. Its IUPAC name is 4-bromo-1-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-1-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
PubChem CID19267328
Molecular FormulaC12H16BrN5O
Molecular Weight326.20 g/mol
Exact Mass325.05
IUPAC Name4-bromo-1-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
SMILESCCn1cc(CNC(=O)c2nn(CC)cc2Br)cn1
InChIInChI=1S/C12H16BrN5O/c1-3-17-7-9(6-15-17)5-14-12(19)11-10(13)8-18(4-2)16-11/h6-8H,3-5H2,1-2H3,(H,14,19)
InChIKeyVRSPVAWGOIQOBD-UHFFFAOYSA-N
XLogP1.81
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-1-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide (CID 19267328) is 4-bromo-1-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-1-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-1-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide is CCn1cc(CNC(=O)c2nn(CC)cc2Br)cn1.
What is the InChIKey of 4-bromo-1-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide?
The InChIKey is VRSPVAWGOIQOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN5O/c1-3-17-7-9(6-15-17)5-14-12(19)11-10(13)8-18(4-2)16-11/h6-8H,3-5H2,1-2H3,(H,14,19).
What are the key properties of 4-bromo-1-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide?
4-bromo-1-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide has a molecular weight of 326.20 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19267328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).