4-chloro-5-[(4-chloro-2-pyridinyl)-methylamino]-1-ethyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]pyrazole-3-carboxamide

C22H27Cl2N5O2 — CID 71763229

IUPAC4-chloro-5-[(4-chloro-2-pyridinyl)-methylamino]-1-ethyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NC2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)c(Cl)c1N(C)c1cc(Cl)ccn1
InChIInChI=1S/C22H27Cl2N5O2/c1-3-29-21(28(2)16-8-15(23)4-5-25-16)17(24)19(27-29)20(30)26-18-13-6-12-7-14(18)11-22(31,9-12)10-13/h4-5,8,12-14,18,31H,3,6-7,9-11H2,1-2H3,(H,26,30)/t12?,13-,14+,18?,22?
InChIKeyZQVXPOMXWUHPLA-CQRRWHDFSA-N
MW464.40 g/mol
LogP4.04
Rot. Bonds5

About 4-chloro-5-[(4-chloro-2-pyridinyl)-methylamino]-1-ethyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]pyrazole-3-carboxamide

4-chloro-5-[(4-chloro-2-pyridinyl)-methylamino]-1-ethyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]pyrazole-3-carboxamide (PubChem CID 71763229) has the molecular formula C22H27Cl2N5O2 and a molecular weight of 464.40 g/mol. Its IUPAC name is 4-chloro-5-[(4-chloro-2-pyridinyl)-methylamino]-1-ethyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-5-[(4-chloro-2-pyridinyl)-methylamino]-1-ethyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]pyrazole-3-carboxamide
PubChem CID71763229
Molecular FormulaC22H27Cl2N5O2
Molecular Weight464.40 g/mol
Exact Mass463.15
IUPAC Name4-chloro-5-[(4-chloro-2-pyridinyl)-methylamino]-1-ethyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NC2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)c(Cl)c1N(C)c1cc(Cl)ccn1
InChIInChI=1S/C22H27Cl2N5O2/c1-3-29-21(28(2)16-8-15(23)4-5-25-16)17(24)19(27-29)20(30)26-18-13-6-12-7-14(18)11-22(31,9-12)10-13/h4-5,8,12-14,18,31H,3,6-7,9-11H2,1-2H3,(H,26,30)/t12?,13-,14+,18?,22?
InChIKeyZQVXPOMXWUHPLA-CQRRWHDFSA-N
XLogP4.04
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(4-chloro-2-pyridinyl)-methylamino]-1-ethyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-5-[(4-chloro-2-pyridinyl)-methylamino]-1-ethyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]pyrazole-3-carboxamide (CID 71763229) is 4-chloro-5-[(4-chloro-2-pyridinyl)-methylamino]-1-ethyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-5-[(4-chloro-2-pyridinyl)-methylamino]-1-ethyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-5-[(4-chloro-2-pyridinyl)-methylamino]-1-ethyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]pyrazole-3-carboxamide is CCn1nc(C(=O)NC2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)c(Cl)c1N(C)c1cc(Cl)ccn1.
What is the InChIKey of 4-chloro-5-[(4-chloro-2-pyridinyl)-methylamino]-1-ethyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]pyrazole-3-carboxamide?
The InChIKey is ZQVXPOMXWUHPLA-CQRRWHDFSA-N. The full InChI is InChI=1S/C22H27Cl2N5O2/c1-3-29-21(28(2)16-8-15(23)4-5-25-16)17(24)19(27-29)20(30)26-18-13-6-12-7-14(18)11-22(31,9-12)10-13/h4-5,8,12-14,18,31H,3,6-7,9-11H2,1-2H3,(H,26,30)/t12?,13-,14+,18?,22?.
What are the key properties of 4-chloro-5-[(4-chloro-2-pyridinyl)-methylamino]-1-ethyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]pyrazole-3-carboxamide?
4-chloro-5-[(4-chloro-2-pyridinyl)-methylamino]-1-ethyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]pyrazole-3-carboxamide has a molecular weight of 464.40 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(4-chloro-2-pyridinyl)-methylamino]-1-ethyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]pyrazole-3-carboxamide is sourced from PubChem (CID 71763229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).