5-(1-chloro-3-methoxypropyl)-N-(5-hydroxy-2-adamantyl)-1H-pyrazole-4-carboxamide

C18H26ClN3O3 — CID 142697503

IUPAC5-(1-chloro-3-methoxypropyl)-N-(5-hydroxy-2-adamantyl)-1H-pyrazole-4-carboxamide
SMILESCOCCC(Cl)c1[nH]ncc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C18H26ClN3O3/c1-25-3-2-14(19)16-13(9-20-22-16)17(23)21-15-11-4-10-5-12(15)8-18(24,6-10)7-11/h9-12,14-15,24H,2-8H2,1H3,(H,20,22)(H,21,23)
InChIKeyQZWOTVSNHQCJKJ-UHFFFAOYSA-N
MW367.88 g/mol
LogP2.40
Rot. Bonds6

About 5-(1-chloro-3-methoxypropyl)-N-(5-hydroxy-2-adamantyl)-1H-pyrazole-4-carboxamide

5-(1-chloro-3-methoxypropyl)-N-(5-hydroxy-2-adamantyl)-1H-pyrazole-4-carboxamide (PubChem CID 142697503) has the molecular formula C18H26ClN3O3 and a molecular weight of 367.88 g/mol. Its IUPAC name is 5-(1-chloro-3-methoxypropyl)-N-(5-hydroxy-2-adamantyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(1-chloro-3-methoxypropyl)-N-(5-hydroxy-2-adamantyl)-1H-pyrazole-4-carboxamide
PubChem CID142697503
Molecular FormulaC18H26ClN3O3
Molecular Weight367.88 g/mol
Exact Mass367.17
IUPAC Name5-(1-chloro-3-methoxypropyl)-N-(5-hydroxy-2-adamantyl)-1H-pyrazole-4-carboxamide
SMILESCOCCC(Cl)c1[nH]ncc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C18H26ClN3O3/c1-25-3-2-14(19)16-13(9-20-22-16)17(23)21-15-11-4-10-5-12(15)8-18(24,6-10)7-11/h9-12,14-15,24H,2-8H2,1H3,(H,20,22)(H,21,23)
InChIKeyQZWOTVSNHQCJKJ-UHFFFAOYSA-N
XLogP2.40
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-chloro-3-methoxypropyl)-N-(5-hydroxy-2-adamantyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-(1-chloro-3-methoxypropyl)-N-(5-hydroxy-2-adamantyl)-1H-pyrazole-4-carboxamide (CID 142697503) is 5-(1-chloro-3-methoxypropyl)-N-(5-hydroxy-2-adamantyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-(1-chloro-3-methoxypropyl)-N-(5-hydroxy-2-adamantyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-(1-chloro-3-methoxypropyl)-N-(5-hydroxy-2-adamantyl)-1H-pyrazole-4-carboxamide is COCCC(Cl)c1[nH]ncc1C(=O)NC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of 5-(1-chloro-3-methoxypropyl)-N-(5-hydroxy-2-adamantyl)-1H-pyrazole-4-carboxamide?
The InChIKey is QZWOTVSNHQCJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O3/c1-25-3-2-14(19)16-13(9-20-22-16)17(23)21-15-11-4-10-5-12(15)8-18(24,6-10)7-11/h9-12,14-15,24H,2-8H2,1H3,(H,20,22)(H,21,23).
What are the key properties of 5-(1-chloro-3-methoxypropyl)-N-(5-hydroxy-2-adamantyl)-1H-pyrazole-4-carboxamide?
5-(1-chloro-3-methoxypropyl)-N-(5-hydroxy-2-adamantyl)-1H-pyrazole-4-carboxamide has a molecular weight of 367.88 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloro-3-methoxypropyl)-N-(5-hydroxy-2-adamantyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 142697503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).