4-[2-[[2-chloro-4-[3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]methyl]-3-methoxyphenyl]-2-methyl-1,2,4-triazol-3-one

C26H30ClN5O3 — CID 163871692

IUPAC4-[2-[[2-chloro-4-[3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]methyl]-3-methoxyphenyl]-2-methyl-1,2,4-triazol-3-one
SMILESCOc1cccc(-n2cnn(C)c2=O)c1COc1ccc(-n2nc(C(C)C)cc2C(C)C)cc1Cl
InChIInChI=1S/C26H30ClN5O3/c1-16(2)21-13-23(17(3)4)32(29-21)18-10-11-25(20(27)12-18)35-14-19-22(8-7-9-24(19)34-6)31-15-28-30(5)26(31)33/h7-13,15-17H,14H2,1-6H3
InChIKeyPLJHGEISKOQSRE-UHFFFAOYSA-N
MW496.01 g/mol
LogP5.24
Rot. Bonds8

About 4-[2-[[2-chloro-4-[3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]methyl]-3-methoxyphenyl]-2-methyl-1,2,4-triazol-3-one

4-[2-[[2-chloro-4-[3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]methyl]-3-methoxyphenyl]-2-methyl-1,2,4-triazol-3-one (PubChem CID 163871692) has the molecular formula C26H30ClN5O3 and a molecular weight of 496.01 g/mol. Its IUPAC name is 4-[2-[[2-chloro-4-[3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]methyl]-3-methoxyphenyl]-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[2-[[2-chloro-4-[3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]methyl]-3-methoxyphenyl]-2-methyl-1,2,4-triazol-3-one
PubChem CID163871692
Molecular FormulaC26H30ClN5O3
Molecular Weight496.01 g/mol
Exact Mass495.20
IUPAC Name4-[2-[[2-chloro-4-[3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]methyl]-3-methoxyphenyl]-2-methyl-1,2,4-triazol-3-one
SMILESCOc1cccc(-n2cnn(C)c2=O)c1COc1ccc(-n2nc(C(C)C)cc2C(C)C)cc1Cl
InChIInChI=1S/C26H30ClN5O3/c1-16(2)21-13-23(17(3)4)32(29-21)18-10-11-25(20(27)12-18)35-14-19-22(8-7-9-24(19)34-6)31-15-28-30(5)26(31)33/h7-13,15-17H,14H2,1-6H3
InChIKeyPLJHGEISKOQSRE-UHFFFAOYSA-N
XLogP5.24
TPSA76.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.01
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[2-[[2-chloro-4-[3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]methyl]-3-methoxyphenyl]-2-methyl-1,2,4-triazol-3-one 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

1-[2-[[4-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-chlorophenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118236387
1-[2-[[2-chloro-4-(3-methylpyrazol-1-yl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118236324
1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 126510603
1-[2-[(2-chloro-5-methylphenoxy)methyl]-3-propan-2-yloxyphenyl]-4-methyltetrazol-5-one
CID 140803970
1-[2-[(5-chloro-4-methoxy-2-methylphenoxy)methyl]-3-methoxyphenyl]-3-methyltriazet-3-ium-4-one
CID 123626917
1-(3-chloro-4-methoxyphenyl)-4-phenylmethoxyindazole
CID 59272957
1-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 118033746
1-[2-[(2-chloro-4-methylphenoxy)methyl]-3-iodophenyl]-4-methyltetrazol-5-one
CID 118535557
1-[3-methoxy-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121384769
1-[3-methoxy-2-[[2-methyl-4-(6-methyl-3-pyridinyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121368282
1-[3-methoxy-2-(1,3,5-triazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707086
1-[2-[[2-bromo-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 90262002

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-chloro-4-[3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]methyl]-3-methoxyphenyl]-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-[2-[[2-chloro-4-[3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]methyl]-3-methoxyphenyl]-2-methyl-1,2,4-triazol-3-one (CID 163871692) is 4-[2-[[2-chloro-4-[3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]methyl]-3-methoxyphenyl]-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[2-[[2-chloro-4-[3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]methyl]-3-methoxyphenyl]-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-[2-[[2-chloro-4-[3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]methyl]-3-methoxyphenyl]-2-methyl-1,2,4-triazol-3-one is COc1cccc(-n2cnn(C)c2=O)c1COc1ccc(-n2nc(C(C)C)cc2C(C)C)cc1Cl.
What is the InChIKey of 4-[2-[[2-chloro-4-[3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]methyl]-3-methoxyphenyl]-2-methyl-1,2,4-triazol-3-one?
The InChIKey is PLJHGEISKOQSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O3/c1-16(2)21-13-23(17(3)4)32(29-21)18-10-11-25(20(27)12-18)35-14-19-22(8-7-9-24(19)34-6)31-15-28-30(5)26(31)33/h7-13,15-17H,14H2,1-6H3.
What are the key properties of 4-[2-[[2-chloro-4-[3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]methyl]-3-methoxyphenyl]-2-methyl-1,2,4-triazol-3-one?
4-[2-[[2-chloro-4-[3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]methyl]-3-methoxyphenyl]-2-methyl-1,2,4-triazol-3-one has a molecular weight of 496.01 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-chloro-4-[3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]methyl]-3-methoxyphenyl]-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 163871692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).