4-[[(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-ethylpyrazole-3-carboxamide

C19H24BrN7O2 — CID 98182143

IUPAC4-[[(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-ethylpyrazole-3-carboxamide
SMILESCCn1cc(NC(=O)C23C[C@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)c(C(N)=O)n1
InChIInChI=1S/C19H24BrN7O2/c1-2-26-8-13(14(24-26)15(21)28)23-16(29)18-4-11-3-12(5-18)7-19(6-11,9-18)27-10-22-17(20)25-27/h8,10-12H,2-7,9H2,1H3,(H2,21,28)(H,23,29)/t11-,12-,18?,19?/m1/s1
InChIKeyVGWWQTMNVOZTSD-TYGXQLQZSA-N
MW462.35 g/mol
LogP2.29
Rot. Bonds5

About 4-[[(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-ethylpyrazole-3-carboxamide

4-[[(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-ethylpyrazole-3-carboxamide (PubChem CID 98182143) has the molecular formula C19H24BrN7O2 and a molecular weight of 462.35 g/mol. Its IUPAC name is 4-[[(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-[[(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-ethylpyrazole-3-carboxamide
PubChem CID98182143
Molecular FormulaC19H24BrN7O2
Molecular Weight462.35 g/mol
Exact Mass461.12
IUPAC Name4-[[(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-ethylpyrazole-3-carboxamide
SMILESCCn1cc(NC(=O)C23C[C@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)c(C(N)=O)n1
InChIInChI=1S/C19H24BrN7O2/c1-2-26-8-13(14(24-26)15(21)28)23-16(29)18-4-11-3-12(5-18)7-19(6-11,9-18)27-10-22-17(20)25-27/h8,10-12H,2-7,9H2,1H3,(H2,21,28)(H,23,29)/t11-,12-,18?,19?/m1/s1
InChIKeyVGWWQTMNVOZTSD-TYGXQLQZSA-N
XLogP2.29
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.35
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-ethylpyrazole-3-carboxamide?
The IUPAC name of 4-[[(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-ethylpyrazole-3-carboxamide (CID 98182143) is 4-[[(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-ethylpyrazole-3-carboxamide.
What is the SMILES notation for 4-[[(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-ethylpyrazole-3-carboxamide?
The canonical SMILES for 4-[[(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-ethylpyrazole-3-carboxamide is CCn1cc(NC(=O)C23C[C@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)c(C(N)=O)n1.
What is the InChIKey of 4-[[(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-ethylpyrazole-3-carboxamide?
The InChIKey is VGWWQTMNVOZTSD-TYGXQLQZSA-N. The full InChI is InChI=1S/C19H24BrN7O2/c1-2-26-8-13(14(24-26)15(21)28)23-16(29)18-4-11-3-12(5-18)7-19(6-11,9-18)27-10-22-17(20)25-27/h8,10-12H,2-7,9H2,1H3,(H2,21,28)(H,23,29)/t11-,12-,18?,19?/m1/s1.
What are the key properties of 4-[[(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-ethylpyrazole-3-carboxamide?
4-[[(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-ethylpyrazole-3-carboxamide has a molecular weight of 462.35 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 98182143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).