N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide

C23H24BrClN6O — CID 19403849

IUPACN-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESO=C(Nc1cnn(Cc2ccc(Br)cc2)c1)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2
InChIInChI=1S/C23H24BrClN6O/c24-18-3-1-15(2-4-18)11-30-12-19(10-27-30)28-20(32)22-6-16-5-17(7-22)9-23(8-16,13-22)31-14-26-21(25)29-31/h1-4,10,12,14,16-17H,5-9,11,13H2,(H,28,32)
InChIKeyWWCPLICLIKVOOD-UHFFFAOYSA-N
MW515.84 g/mol
LogP4.87
Rot. Bonds5

About N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide

N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide (PubChem CID 19403849) has the molecular formula C23H24BrClN6O and a molecular weight of 515.84 g/mol. Its IUPAC name is N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
PubChem CID19403849
Molecular FormulaC23H24BrClN6O
Molecular Weight515.84 g/mol
Exact Mass514.09
IUPAC NameN-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESO=C(Nc1cnn(Cc2ccc(Br)cc2)c1)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2
InChIInChI=1S/C23H24BrClN6O/c24-18-3-1-15(2-4-18)11-30-12-19(10-27-30)28-20(32)22-6-16-5-17(7-22)9-23(8-16,13-22)31-14-26-21(25)29-31/h1-4,10,12,14,16-17H,5-9,11,13H2,(H,28,32)
InChIKeyWWCPLICLIKVOOD-UHFFFAOYSA-N
XLogP4.87
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.84
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The IUPAC name of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide (CID 19403849) is N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide.
What is the SMILES notation for N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The canonical SMILES for N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide is O=C(Nc1cnn(Cc2ccc(Br)cc2)c1)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2.
What is the InChIKey of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The InChIKey is WWCPLICLIKVOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrClN6O/c24-18-3-1-15(2-4-18)11-30-12-19(10-27-30)28-20(32)22-6-16-5-17(7-22)9-23(8-16,13-22)31-14-26-21(25)29-31/h1-4,10,12,14,16-17H,5-9,11,13H2,(H,28,32).
What are the key properties of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide has a molecular weight of 515.84 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide is sourced from PubChem (CID 19403849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).