N-(1-adamantylmethyl)-4-iodo-1H-pyrazole-5-carboxamide

C15H20IN3O — CID 19479917

IUPACN-(1-adamantylmethyl)-4-iodo-1H-pyrazole-5-carboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1[nH]ncc1I
InChIInChI=1S/C15H20IN3O/c16-12-7-18-19-13(12)14(20)17-8-15-4-9-1-10(5-15)3-11(2-9)6-15/h7,9-11H,1-6,8H2,(H,17,20)(H,18,19)
InChIKeyRJZWFEBCERIZMB-UHFFFAOYSA-N
MW385.25 g/mol
LogP2.96
Rot. Bonds3

About N-(1-adamantylmethyl)-4-iodo-1H-pyrazole-5-carboxamide

N-(1-adamantylmethyl)-4-iodo-1H-pyrazole-5-carboxamide (PubChem CID 19479917) has the molecular formula C15H20IN3O and a molecular weight of 385.25 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-4-iodo-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-4-iodo-1H-pyrazole-5-carboxamide
PubChem CID19479917
Molecular FormulaC15H20IN3O
Molecular Weight385.25 g/mol
Exact Mass385.07
IUPAC NameN-(1-adamantylmethyl)-4-iodo-1H-pyrazole-5-carboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1[nH]ncc1I
InChIInChI=1S/C15H20IN3O/c16-12-7-18-19-13(12)14(20)17-8-15-4-9-1-10(5-15)3-11(2-9)6-15/h7,9-11H,1-6,8H2,(H,17,20)(H,18,19)
InChIKeyRJZWFEBCERIZMB-UHFFFAOYSA-N
XLogP2.96
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.25
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-4-iodo-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-4-iodo-1H-pyrazole-5-carboxamide (CID 19479917) is N-(1-adamantylmethyl)-4-iodo-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-4-iodo-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-4-iodo-1H-pyrazole-5-carboxamide is O=C(NCC12CC3CC(CC(C3)C1)C2)c1[nH]ncc1I.
What is the InChIKey of N-(1-adamantylmethyl)-4-iodo-1H-pyrazole-5-carboxamide?
The InChIKey is RJZWFEBCERIZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20IN3O/c16-12-7-18-19-13(12)14(20)17-8-15-4-9-1-10(5-15)3-11(2-9)6-15/h7,9-11H,1-6,8H2,(H,17,20)(H,18,19).
What are the key properties of N-(1-adamantylmethyl)-4-iodo-1H-pyrazole-5-carboxamide?
N-(1-adamantylmethyl)-4-iodo-1H-pyrazole-5-carboxamide has a molecular weight of 385.25 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-4-iodo-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19479917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).