5-(4-chloropyrazol-1-yl)-1-cyclopropyl-N-(5-hydroxy-2-adamantyl)pyrazole-4-carboxamide

C20H24ClN5O2 — CID 58972859

IUPAC5-(4-chloropyrazol-1-yl)-1-cyclopropyl-N-(5-hydroxy-2-adamantyl)pyrazole-4-carboxamide
SMILESO=C(NC1C2CC3CC1CC(O)(C3)C2)c1cnn(C2CC2)c1-n1cc(Cl)cn1
InChIInChI=1S/C20H24ClN5O2/c21-14-8-22-25(10-14)19-16(9-23-26(19)15-1-2-15)18(27)24-17-12-3-11-4-13(17)7-20(28,5-11)6-12/h8-13,15,17,28H,1-7H2,(H,24,27)
InChIKeyIAFANLNCLWDQFA-UHFFFAOYSA-N
MW401.90 g/mol
LogP2.73
Rot. Bonds4

About 5-(4-chloropyrazol-1-yl)-1-cyclopropyl-N-(5-hydroxy-2-adamantyl)pyrazole-4-carboxamide

5-(4-chloropyrazol-1-yl)-1-cyclopropyl-N-(5-hydroxy-2-adamantyl)pyrazole-4-carboxamide (PubChem CID 58972859) has the molecular formula C20H24ClN5O2 and a molecular weight of 401.90 g/mol. Its IUPAC name is 5-(4-chloropyrazol-1-yl)-1-cyclopropyl-N-(5-hydroxy-2-adamantyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(4-chloropyrazol-1-yl)-1-cyclopropyl-N-(5-hydroxy-2-adamantyl)pyrazole-4-carboxamide
PubChem CID58972859
Molecular FormulaC20H24ClN5O2
Molecular Weight401.90 g/mol
Exact Mass401.16
IUPAC Name5-(4-chloropyrazol-1-yl)-1-cyclopropyl-N-(5-hydroxy-2-adamantyl)pyrazole-4-carboxamide
SMILESO=C(NC1C2CC3CC1CC(O)(C3)C2)c1cnn(C2CC2)c1-n1cc(Cl)cn1
InChIInChI=1S/C20H24ClN5O2/c21-14-8-22-25(10-14)19-16(9-23-26(19)15-1-2-15)18(27)24-17-12-3-11-4-13(17)7-20(28,5-11)6-12/h8-13,15,17,28H,1-7H2,(H,24,27)
InChIKeyIAFANLNCLWDQFA-UHFFFAOYSA-N
XLogP2.73
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.90
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloropyrazol-1-yl)-1-cyclopropyl-N-(5-hydroxy-2-adamantyl)pyrazole-4-carboxamide?
The IUPAC name of 5-(4-chloropyrazol-1-yl)-1-cyclopropyl-N-(5-hydroxy-2-adamantyl)pyrazole-4-carboxamide (CID 58972859) is 5-(4-chloropyrazol-1-yl)-1-cyclopropyl-N-(5-hydroxy-2-adamantyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-(4-chloropyrazol-1-yl)-1-cyclopropyl-N-(5-hydroxy-2-adamantyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-(4-chloropyrazol-1-yl)-1-cyclopropyl-N-(5-hydroxy-2-adamantyl)pyrazole-4-carboxamide is O=C(NC1C2CC3CC1CC(O)(C3)C2)c1cnn(C2CC2)c1-n1cc(Cl)cn1.
What is the InChIKey of 5-(4-chloropyrazol-1-yl)-1-cyclopropyl-N-(5-hydroxy-2-adamantyl)pyrazole-4-carboxamide?
The InChIKey is IAFANLNCLWDQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O2/c21-14-8-22-25(10-14)19-16(9-23-26(19)15-1-2-15)18(27)24-17-12-3-11-4-13(17)7-20(28,5-11)6-12/h8-13,15,17,28H,1-7H2,(H,24,27).
What are the key properties of 5-(4-chloropyrazol-1-yl)-1-cyclopropyl-N-(5-hydroxy-2-adamantyl)pyrazole-4-carboxamide?
5-(4-chloropyrazol-1-yl)-1-cyclopropyl-N-(5-hydroxy-2-adamantyl)pyrazole-4-carboxamide has a molecular weight of 401.90 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloropyrazol-1-yl)-1-cyclopropyl-N-(5-hydroxy-2-adamantyl)pyrazole-4-carboxamide is sourced from PubChem (CID 58972859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).