N-[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C21H23BrN6O2 — CID 19495997

IUPACN-[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCCn1cc(C2=NOC(C(=O)Nc3nn(Cc4cccc(C)c4)cc3Br)C2)c(C)n1
InChIInChI=1S/C21H23BrN6O2/c1-4-27-11-16(14(3)24-27)18-9-19(30-26-18)21(29)23-20-17(22)12-28(25-20)10-15-7-5-6-13(2)8-15/h5-8,11-12,19H,4,9-10H2,1-3H3,(H,23,25,29)
InChIKeyUIVQCJOOJBYZMK-UHFFFAOYSA-N
MW471.36 g/mol
LogP3.66
Rot. Bonds6

About N-[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

N-[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19495997) has the molecular formula C21H23BrN6O2 and a molecular weight of 471.36 g/mol. Its IUPAC name is N-[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID19495997
Molecular FormulaC21H23BrN6O2
Molecular Weight471.36 g/mol
Exact Mass470.11
IUPAC NameN-[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCCn1cc(C2=NOC(C(=O)Nc3nn(Cc4cccc(C)c4)cc3Br)C2)c(C)n1
InChIInChI=1S/C21H23BrN6O2/c1-4-27-11-16(14(3)24-27)18-9-19(30-26-18)21(29)23-20-17(22)12-28(25-20)10-15-7-5-6-13(2)8-15/h5-8,11-12,19H,4,9-10H2,1-3H3,(H,23,25,29)
InChIKeyUIVQCJOOJBYZMK-UHFFFAOYSA-N
XLogP3.66
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.36
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,6-dichlorophenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495821
N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495823
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493411
N-[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491643
N-(2,5-difluorophenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 17026382
(5S)-N-(5-chloro-2-hydroxyphenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40504816
N-(3-chloro-4-methylphenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495879
(5S)-3-(1-ethyl-3-methylpyrazol-4-yl)-N-(furan-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40642816
3-(1-ethyl-3-methylpyrazol-4-yl)-N-(1-methyl-3-oxo-2-phenylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 121460770
(5S)-3-(1-ethyl-3-methylpyrazol-4-yl)-N-(pyridin-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40642728
(5R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40642813
3-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-(3-methoxyphenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495864

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 19495997) is N-[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide is CCn1cc(C2=NOC(C(=O)Nc3nn(Cc4cccc(C)c4)cc3Br)C2)c(C)n1.
What is the InChIKey of N-[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is UIVQCJOOJBYZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN6O2/c1-4-27-11-16(14(3)24-27)18-9-19(30-26-18)21(29)23-20-17(22)12-28(25-20)10-15-7-5-6-13(2)8-15/h5-8,11-12,19H,4,9-10H2,1-3H3,(H,23,25,29).
What are the key properties of N-[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 471.36 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19495997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).