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

C18H22BrN7O2 — CID 98171064

IUPAC4-[[(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(NC(=O)C23C[C@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)c1C(N)=O
InChIInChI=1S/C18H22BrN7O2/c1-25-13(14(20)27)12(7-22-25)23-15(28)17-3-10-2-11(4-17)6-18(5-10,8-17)26-9-21-16(19)24-26/h7,9-11H,2-6,8H2,1H3,(H2,20,27)(H,23,28)/t10-,11-,17?,18?/m1/s1
InChIKeyLVOVWXCZVAOVBB-BASMTZLZSA-N
MW448.33 g/mol
LogP1.81
Rot. Bonds4

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

4-[[(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-methylpyrazole-5-carboxamide (PubChem CID 98171064) has the molecular formula C18H22BrN7O2 and a molecular weight of 448.33 g/mol. Its IUPAC name is 4-[[(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[[(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-methylpyrazole-5-carboxamide
PubChem CID98171064
Molecular FormulaC18H22BrN7O2
Molecular Weight448.33 g/mol
Exact Mass447.10
IUPAC Name4-[[(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(NC(=O)C23C[C@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)c1C(N)=O
InChIInChI=1S/C18H22BrN7O2/c1-25-13(14(20)27)12(7-22-25)23-15(28)17-3-10-2-11(4-17)6-18(5-10,8-17)26-9-21-16(19)24-26/h7,9-11H,2-6,8H2,1H3,(H2,20,27)(H,23,28)/t10-,11-,17?,18?/m1/s1
InChIKeyLVOVWXCZVAOVBB-BASMTZLZSA-N
XLogP1.81
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.33
LogP ≤ 51.81
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-methylpyrazole-5-carboxamide?
The IUPAC name of 4-[[(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-methylpyrazole-5-carboxamide (CID 98171064) is 4-[[(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-[[(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-[[(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-methylpyrazole-5-carboxamide is Cn1ncc(NC(=O)C23C[C@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)c1C(N)=O.
What is the InChIKey of 4-[[(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-methylpyrazole-5-carboxamide?
The InChIKey is LVOVWXCZVAOVBB-BASMTZLZSA-N. The full InChI is InChI=1S/C18H22BrN7O2/c1-25-13(14(20)27)12(7-22-25)23-15(28)17-3-10-2-11(4-17)6-18(5-10,8-17)26-9-21-16(19)24-26/h7,9-11H,2-6,8H2,1H3,(H2,20,27)(H,23,28)/t10-,11-,17?,18?/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-methylpyrazole-5-carboxamide?
4-[[(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-methylpyrazole-5-carboxamide has a molecular weight of 448.33 g/mol, XLogP of 1.81, 4 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-methylpyrazole-5-carboxamide is sourced from PubChem (CID 98171064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).