N-[(1S,3R)-5-acetamido-2-adamantyl]-5-(4-chloropyrazol-1-yl)-1-(2-methoxyethyl)pyrazole-4-carboxamide

C22H29ClN6O3 — CID 67020897

IUPACN-[(1S,3R)-5-acetamido-2-adamantyl]-5-(4-chloropyrazol-1-yl)-1-(2-methoxyethyl)pyrazole-4-carboxamide
SMILESCOCCn1ncc(C(=O)NC2[C@@H]3CC4C[C@H]2CC(NC(C)=O)(C4)C3)c1-n1cc(Cl)cn1
InChIInChI=1S/C22H29ClN6O3/c1-13(30)27-22-7-14-5-15(8-22)19(16(6-14)9-22)26-20(31)18-11-25-28(3-4-32-2)21(18)29-12-17(23)10-24-29/h10-12,14-16,19H,3-9H2,1-2H3,(H,26,31)(H,27,30)/t14?,15-,16+,19?,22?
InChIKeyTYEHQIHIBNJWOW-YMSKBKNJSA-N
MW460.97 g/mol
LogP2.18
Rot. Bonds7

About N-[(1S,3R)-5-acetamido-2-adamantyl]-5-(4-chloropyrazol-1-yl)-1-(2-methoxyethyl)pyrazole-4-carboxamide

N-[(1S,3R)-5-acetamido-2-adamantyl]-5-(4-chloropyrazol-1-yl)-1-(2-methoxyethyl)pyrazole-4-carboxamide (PubChem CID 67020897) has the molecular formula C22H29ClN6O3 and a molecular weight of 460.97 g/mol. Its IUPAC name is N-[(1S,3R)-5-acetamido-2-adamantyl]-5-(4-chloropyrazol-1-yl)-1-(2-methoxyethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,3R)-5-acetamido-2-adamantyl]-5-(4-chloropyrazol-1-yl)-1-(2-methoxyethyl)pyrazole-4-carboxamide
PubChem CID67020897
Molecular FormulaC22H29ClN6O3
Molecular Weight460.97 g/mol
Exact Mass460.20
IUPAC NameN-[(1S,3R)-5-acetamido-2-adamantyl]-5-(4-chloropyrazol-1-yl)-1-(2-methoxyethyl)pyrazole-4-carboxamide
SMILESCOCCn1ncc(C(=O)NC2[C@@H]3CC4C[C@H]2CC(NC(C)=O)(C4)C3)c1-n1cc(Cl)cn1
InChIInChI=1S/C22H29ClN6O3/c1-13(30)27-22-7-14-5-15(8-22)19(16(6-14)9-22)26-20(31)18-11-25-28(3-4-32-2)21(18)29-12-17(23)10-24-29/h10-12,14-16,19H,3-9H2,1-2H3,(H,26,31)(H,27,30)/t14?,15-,16+,19?,22?
InChIKeyTYEHQIHIBNJWOW-YMSKBKNJSA-N
XLogP2.18
TPSA103.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-5-acetamido-2-adamantyl]-5-(4-chloropyrazol-1-yl)-1-(2-methoxyethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(1S,3R)-5-acetamido-2-adamantyl]-5-(4-chloropyrazol-1-yl)-1-(2-methoxyethyl)pyrazole-4-carboxamide (CID 67020897) is N-[(1S,3R)-5-acetamido-2-adamantyl]-5-(4-chloropyrazol-1-yl)-1-(2-methoxyethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1S,3R)-5-acetamido-2-adamantyl]-5-(4-chloropyrazol-1-yl)-1-(2-methoxyethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(1S,3R)-5-acetamido-2-adamantyl]-5-(4-chloropyrazol-1-yl)-1-(2-methoxyethyl)pyrazole-4-carboxamide is COCCn1ncc(C(=O)NC2[C@@H]3CC4C[C@H]2CC(NC(C)=O)(C4)C3)c1-n1cc(Cl)cn1.
What is the InChIKey of N-[(1S,3R)-5-acetamido-2-adamantyl]-5-(4-chloropyrazol-1-yl)-1-(2-methoxyethyl)pyrazole-4-carboxamide?
The InChIKey is TYEHQIHIBNJWOW-YMSKBKNJSA-N. The full InChI is InChI=1S/C22H29ClN6O3/c1-13(30)27-22-7-14-5-15(8-22)19(16(6-14)9-22)26-20(31)18-11-25-28(3-4-32-2)21(18)29-12-17(23)10-24-29/h10-12,14-16,19H,3-9H2,1-2H3,(H,26,31)(H,27,30)/t14?,15-,16+,19?,22?.
What are the key properties of N-[(1S,3R)-5-acetamido-2-adamantyl]-5-(4-chloropyrazol-1-yl)-1-(2-methoxyethyl)pyrazole-4-carboxamide?
N-[(1S,3R)-5-acetamido-2-adamantyl]-5-(4-chloropyrazol-1-yl)-1-(2-methoxyethyl)pyrazole-4-carboxamide has a molecular weight of 460.97 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-5-acetamido-2-adamantyl]-5-(4-chloropyrazol-1-yl)-1-(2-methoxyethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 67020897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).