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

C23H23Cl2FN6O — CID 19402883

IUPACN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESO=C(Nc1ccn(Cc2ccc(F)cc2Cl)n1)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2
InChIInChI=1S/C23H23Cl2FN6O/c24-18-6-17(26)2-1-16(18)11-31-4-3-19(29-31)28-20(33)22-7-14-5-15(8-22)10-23(9-14,12-22)32-13-27-21(25)30-32/h1-4,6,13-15H,5,7-12H2,(H,28,29,33)
InChIKeyRGCDTOQTBIXGDN-UHFFFAOYSA-N
MW489.38 g/mol
LogP4.90
Rot. Bonds5

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

N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide (PubChem CID 19402883) has the molecular formula C23H23Cl2FN6O and a molecular weight of 489.38 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
PubChem CID19402883
Molecular FormulaC23H23Cl2FN6O
Molecular Weight489.38 g/mol
Exact Mass488.13
IUPAC NameN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESO=C(Nc1ccn(Cc2ccc(F)cc2Cl)n1)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2
InChIInChI=1S/C23H23Cl2FN6O/c24-18-6-17(26)2-1-16(18)11-31-4-3-19(29-31)28-20(33)22-7-14-5-15(8-22)10-23(9-14,12-22)32-13-27-21(25)30-32/h1-4,6,13-15H,5,7-12H2,(H,28,29,33)
InChIKeyRGCDTOQTBIXGDN-UHFFFAOYSA-N
XLogP4.90
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.38
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]adamantane-1-carboxamide
CID 19412649
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-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 19392727
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 19403849
3-(3-chloro-1,2,4-triazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]adamantane-1-carboxamide
CID 19411789
(5S,7S)-3-(3-chloro-1,2,4-triazol-1-yl)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]adamantane-1-carboxamide
CID 98310864
3-(3-chloro-1,2,4-triazol-1-yl)-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]adamantane-1-carboxamide
CID 19345772
(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3-chloro-4-fluorophenyl)adamantane-1-carboxamide
CID 98171037
(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3,4-dichlorophenyl)adamantane-1-carboxamide
CID 1001312
2-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19402865
3-(3-chloro-1,2,4-triazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]adamantane-1-carboxamide
CID 19340487
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-ethylbutanamide
CID 19402868

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide (CID 19402883) is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide is O=C(Nc1ccn(Cc2ccc(F)cc2Cl)n1)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The InChIKey is RGCDTOQTBIXGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2FN6O/c24-18-6-17(26)2-1-16(18)11-31-4-3-19(29-31)28-20(33)22-7-14-5-15(8-22)10-23(9-14,12-22)32-13-27-21(25)30-32/h1-4,6,13-15H,5,7-12H2,(H,28,29,33).
What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide has a molecular weight of 489.38 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide is sourced from PubChem (CID 19402883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).