N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide

C21H28Cl2N6O — CID 19295421

IUPACN-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESCc1nn(CCCNC(=O)C23CC4CC(C2)CC(n2cnc(Cl)n2)(C4)C3)c(C)c1Cl
InChIInChI=1S/C21H28Cl2N6O/c1-13-17(22)14(2)28(26-13)5-3-4-24-18(30)20-7-15-6-16(8-20)10-21(9-15,11-20)29-12-25-19(23)27-29/h12,15-16H,3-11H2,1-2H3,(H,24,30)
InChIKeyFAWUYQDHQKOUSL-UHFFFAOYSA-N
MW451.40 g/mol
LogP3.90
Rot. Bonds6

About N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide

N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide (PubChem CID 19295421) has the molecular formula C21H28Cl2N6O and a molecular weight of 451.40 g/mol. Its IUPAC name is N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
PubChem CID19295421
Molecular FormulaC21H28Cl2N6O
Molecular Weight451.40 g/mol
Exact Mass450.17
IUPAC NameN-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESCc1nn(CCCNC(=O)C23CC4CC(C2)CC(n2cnc(Cl)n2)(C4)C3)c(C)c1Cl
InChIInChI=1S/C21H28Cl2N6O/c1-13-17(22)14(2)28(26-13)5-3-4-24-18(30)20-7-15-6-16(8-20)10-21(9-15,11-20)29-12-25-19(23)27-29/h12,15-16H,3-11H2,1-2H3,(H,24,30)
InChIKeyFAWUYQDHQKOUSL-UHFFFAOYSA-N
XLogP3.90
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The IUPAC name of N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide (CID 19295421) is N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide.
What is the SMILES notation for N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The canonical SMILES for N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide is Cc1nn(CCCNC(=O)C23CC4CC(C2)CC(n2cnc(Cl)n2)(C4)C3)c(C)c1Cl.
What is the InChIKey of N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The InChIKey is FAWUYQDHQKOUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Cl2N6O/c1-13-17(22)14(2)28(26-13)5-3-4-24-18(30)20-7-15-6-16(8-20)10-21(9-15,11-20)29-12-25-19(23)27-29/h12,15-16H,3-11H2,1-2H3,(H,24,30).
What are the key properties of N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide has a molecular weight of 451.40 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide is sourced from PubChem (CID 19295421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).