2-chloro-N-(5-hydroxy-2-adamantyl)-4-pyrazol-1-ylpyrimidine-5-carboxamide

C18H20ClN5O2 — CID 58230437

IUPAC2-chloro-N-(5-hydroxy-2-adamantyl)-4-pyrazol-1-ylpyrimidine-5-carboxamide
SMILESC1C2CC3CC(C2)(CC1C3NC(=O)C4=CN=C(N=C4N5C=CC=N5)Cl)O
InChIInChI=1S/C18H20ClN5O2/c19-17-20-9-13(15(23-17)24-3-1-2-21-24)16(25)22-14-11-4-10-5-12(14)8-18(26,6-10)7-11/h1-3,9-12,14,26H,4-8H2,(H,22,25)
InChIKeyIAKSSEDHOJVSKB-UHFFFAOYSA-N
MW373.80 g/mol
LogP1.90
Rot. Bonds3

About 2-chloro-N-(5-hydroxy-2-adamantyl)-4-pyrazol-1-ylpyrimidine-5-carboxamide

2-chloro-N-(5-hydroxy-2-adamantyl)-4-pyrazol-1-ylpyrimidine-5-carboxamide (PubChem CID 58230437) has the molecular formula C18H20ClN5O2 and a molecular weight of 373.80 g/mol. Its IUPAC name is 2-chloro-N-(5-hydroxy-2-adamantyl)-4-pyrazol-1-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(5-hydroxy-2-adamantyl)-4-pyrazol-1-ylpyrimidine-5-carboxamide
PubChem CID58230437
Molecular FormulaC18H20ClN5O2
Molecular Weight373.80 g/mol
Exact Mass373.13
IUPAC Name2-chloro-N-(5-hydroxy-2-adamantyl)-4-pyrazol-1-ylpyrimidine-5-carboxamide
SMILESC1C2CC3CC(C2)(CC1C3NC(=O)C4=CN=C(N=C4N5C=CC=N5)Cl)O
InChIInChI=1S/C18H20ClN5O2/c19-17-20-9-13(15(23-17)24-3-1-2-21-24)16(25)22-14-11-4-10-5-12(14)8-18(26,6-10)7-11/h1-3,9-12,14,26H,4-8H2,(H,22,25)
InChIKeyIAKSSEDHOJVSKB-UHFFFAOYSA-N
XLogP1.90
TPSA92.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity562

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(5-hydroxy-2-adamantyl)-4-pyrazol-1-ylpyrimidine-5-carboxamide?
The IUPAC name of 2-chloro-N-(5-hydroxy-2-adamantyl)-4-pyrazol-1-ylpyrimidine-5-carboxamide (CID 58230437) is 2-chloro-N-(5-hydroxy-2-adamantyl)-4-pyrazol-1-ylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-chloro-N-(5-hydroxy-2-adamantyl)-4-pyrazol-1-ylpyrimidine-5-carboxamide?
The canonical SMILES for 2-chloro-N-(5-hydroxy-2-adamantyl)-4-pyrazol-1-ylpyrimidine-5-carboxamide is C1C2CC3CC(C2)(CC1C3NC(=O)C4=CN=C(N=C4N5C=CC=N5)Cl)O.
What is the InChIKey of 2-chloro-N-(5-hydroxy-2-adamantyl)-4-pyrazol-1-ylpyrimidine-5-carboxamide?
The InChIKey is IAKSSEDHOJVSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O2/c19-17-20-9-13(15(23-17)24-3-1-2-21-24)16(25)22-14-11-4-10-5-12(14)8-18(26,6-10)7-11/h1-3,9-12,14,26H,4-8H2,(H,22,25).
What are the key properties of 2-chloro-N-(5-hydroxy-2-adamantyl)-4-pyrazol-1-ylpyrimidine-5-carboxamide?
2-chloro-N-(5-hydroxy-2-adamantyl)-4-pyrazol-1-ylpyrimidine-5-carboxamide has a molecular weight of 373.80 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(5-hydroxy-2-adamantyl)-4-pyrazol-1-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 58230437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).