[4-[(3-bromoadamantane-1-carbonyl)amino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate

C20H28BrN3O3 — CID 3716793

IUPAC[4-[(3-bromoadamantane-1-carbonyl)amino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1cc(NC(=O)C23CC4CC(CC(Br)(C4)C2)C3)cn1
InChIInChI=1S/C20H28BrN3O3/c1-18(2,3)17(26)27-12-24-10-15(9-22-24)23-16(25)19-5-13-4-14(6-19)8-20(21,7-13)11-19/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,23,25)
InChIKeyJNUUWJZJUHIPGM-UHFFFAOYSA-N
MW438.37 g/mol
LogP4.10
Rot. Bonds4

About [4-[(3-bromoadamantane-1-carbonyl)amino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate

[4-[(3-bromoadamantane-1-carbonyl)amino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 3716793) has the molecular formula C20H28BrN3O3 and a molecular weight of 438.37 g/mol. Its IUPAC name is [4-[(3-bromoadamantane-1-carbonyl)amino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[(3-bromoadamantane-1-carbonyl)amino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID3716793
Molecular FormulaC20H28BrN3O3
Molecular Weight438.37 g/mol
Exact Mass437.13
IUPAC Name[4-[(3-bromoadamantane-1-carbonyl)amino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1cc(NC(=O)C23CC4CC(CC(Br)(C4)C2)C3)cn1
InChIInChI=1S/C20H28BrN3O3/c1-18(2,3)17(26)27-12-24-10-15(9-22-24)23-16(25)19-5-13-4-14(6-19)8-20(21,7-13)11-19/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,23,25)
InChIKeyJNUUWJZJUHIPGM-UHFFFAOYSA-N
XLogP4.10
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.37
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-1,2,4-triazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]adamantane-1-carboxamide
CID 19340487
(5S,7R)-3-bromo-N-[4-(trifluoromethoxy)phenyl]adamantane-1-carboxamide
CID 7957207
[4-(but-2-ynoxycarbonylamino)pyrazol-1-yl]methyl 2,2-dimethylpropanoate
CID 3810996
(5S,7R)-3-bromo-N-(4-chlorophenyl)adamantane-1-carboxamide
CID 8762451
[4-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate
CID 3868399
(5S,7S)-3-bromo-N-(2,3-dimethylquinoxalin-6-yl)adamantane-1-carboxamide
CID 98070297
(5S,7R)-3-bromo-N-(2,3-dimethylquinoxalin-6-yl)adamantane-1-carboxamide
CID 7330846
(5S,7R)-3-bromo-N-(3-fluoro-4-methylphenyl)adamantane-1-carboxamide
CID 7778661
[4-[(2-pyrrol-1-ylbenzoyl)amino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate
CID 3670386
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 19403849
3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]adamantane-1-carboxamide
CID 19346308
(5S,7R)-3-bromo-N-(2-methoxyphenyl)adamantane-1-carboxamide
CID 7732999

Frequently Asked Questions

What is the IUPAC name of [4-[(3-bromoadamantane-1-carbonyl)amino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-[(3-bromoadamantane-1-carbonyl)amino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate (CID 3716793) is [4-[(3-bromoadamantane-1-carbonyl)amino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[(3-bromoadamantane-1-carbonyl)amino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-[(3-bromoadamantane-1-carbonyl)amino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCn1cc(NC(=O)C23CC4CC(CC(Br)(C4)C2)C3)cn1.
What is the InChIKey of [4-[(3-bromoadamantane-1-carbonyl)amino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is JNUUWJZJUHIPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN3O3/c1-18(2,3)17(26)27-12-24-10-15(9-22-24)23-16(25)19-5-13-4-14(6-19)8-20(21,7-13)11-19/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,23,25).
What are the key properties of [4-[(3-bromoadamantane-1-carbonyl)amino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate?
[4-[(3-bromoadamantane-1-carbonyl)amino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 438.37 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-bromoadamantane-1-carbonyl)amino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 3716793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).