N-(1-adamantyl)-5-chloro-1H-pyrazole-4-carboxamide

C14H18ClN3O — CID 69160907

IUPACN-(1-adamantyl)-5-chloro-1H-pyrazole-4-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1cn[nH]c1Cl
InChIInChI=1S/C14H18ClN3O/c15-12-11(7-16-18-12)13(19)17-14-4-8-1-9(5-14)3-10(2-8)6-14/h7-10H,1-6H2,(H,16,18)(H,17,19)
InChIKeyXFVWTUDQODHPAF-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.76
Rot. Bonds2

About N-(1-adamantyl)-5-chloro-1H-pyrazole-4-carboxamide

N-(1-adamantyl)-5-chloro-1H-pyrazole-4-carboxamide (PubChem CID 69160907) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is N-(1-adamantyl)-5-chloro-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-5-chloro-1H-pyrazole-4-carboxamide
PubChem CID69160907
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC NameN-(1-adamantyl)-5-chloro-1H-pyrazole-4-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1cn[nH]c1Cl
InChIInChI=1S/C14H18ClN3O/c15-12-11(7-16-18-12)13(19)17-14-4-8-1-9(5-14)3-10(2-8)6-14/h7-10H,1-6H2,(H,16,18)(H,17,19)
InChIKeyXFVWTUDQODHPAF-UHFFFAOYSA-N
XLogP2.76
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-5-chloro-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(1-adamantyl)-5-chloro-1H-pyrazole-4-carboxamide (CID 69160907) is N-(1-adamantyl)-5-chloro-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-5-chloro-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(1-adamantyl)-5-chloro-1H-pyrazole-4-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)c1cn[nH]c1Cl.
What is the InChIKey of N-(1-adamantyl)-5-chloro-1H-pyrazole-4-carboxamide?
The InChIKey is XFVWTUDQODHPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c15-12-11(7-16-18-12)13(19)17-14-4-8-1-9(5-14)3-10(2-8)6-14/h7-10H,1-6H2,(H,16,18)(H,17,19).
What are the key properties of N-(1-adamantyl)-5-chloro-1H-pyrazole-4-carboxamide?
N-(1-adamantyl)-5-chloro-1H-pyrazole-4-carboxamide has a molecular weight of 279.77 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-5-chloro-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 69160907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).