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

C23H22Br2Cl2N6O — CID 19392727

IUPACN-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESO=C(Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Br)C12CC3CC(C1)CC(n1cnc(Br)n1)(C3)C2
InChIInChI=1S/C23H22Br2Cl2N6O/c24-17-10-32(9-15-1-2-16(26)4-18(15)27)30-19(17)29-20(34)22-5-13-3-14(6-22)8-23(7-13,11-22)33-12-28-21(25)31-33/h1-2,4,10,12-14H,3,5-9,11H2,(H,29,30,34)
InChIKeyHVOOVRLUNWCPQA-UHFFFAOYSA-N
MW629.18 g/mol
LogP6.29
Rot. Bonds5

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

N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide (PubChem CID 19392727) has the molecular formula C23H22Br2Cl2N6O and a molecular weight of 629.18 g/mol. Its IUPAC name is N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
PubChem CID19392727
Molecular FormulaC23H22Br2Cl2N6O
Molecular Weight629.18 g/mol
Exact Mass625.96
IUPAC NameN-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESO=C(Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Br)C12CC3CC(C1)CC(n1cnc(Br)n1)(C3)C2
InChIInChI=1S/C23H22Br2Cl2N6O/c24-17-10-32(9-15-1-2-16(26)4-18(15)27)30-19(17)29-20(34)22-5-13-3-14(6-22)8-23(7-13,11-22)33-12-28-21(25)31-33/h1-2,4,10,12-14H,3,5-9,11H2,(H,29,30,34)
InChIKeyHVOOVRLUNWCPQA-UHFFFAOYSA-N
XLogP6.29
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.18
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,4-dichlorophenyl)adamantane-1-carboxamide
CID 4049439
3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]adamantane-1-carboxamide
CID 19412649
(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3-chloro-4-fluorophenyl)adamantane-1-carboxamide
CID 98171037
3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]adamantane-1-carboxamide
CID 19339711
N-(4-bromophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 4057724
3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]adamantane-1-carboxamide
CID 19346308
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 19402883
3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)adamantane-1-carboxamide
CID 4985430
3-(3-bromo-1,2,4-triazol-1-yl)-N-(2-iodophenyl)adamantane-1-carboxamide
CID 3345236
(5S,7S)-N-(3-anilinophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 98171047
N-(3-anilinophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 4598001
4-[[(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-ethylpyrazole-3-carboxamide
CID 98182143

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The IUPAC name of N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide (CID 19392727) is N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide.
What is the SMILES notation for N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The canonical SMILES for N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide is O=C(Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Br)C12CC3CC(C1)CC(n1cnc(Br)n1)(C3)C2.
What is the InChIKey of N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The InChIKey is HVOOVRLUNWCPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Br2Cl2N6O/c24-17-10-32(9-15-1-2-16(26)4-18(15)27)30-19(17)29-20(34)22-5-13-3-14(6-22)8-23(7-13,11-22)33-12-28-21(25)31-33/h1-2,4,10,12-14H,3,5-9,11H2,(H,29,30,34).
What are the key properties of N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide has a molecular weight of 629.18 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide is sourced from PubChem (CID 19392727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).