2-[4-[1-(2,4-dichlorophenyl)-4-ethyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]phenoxy]acetic acid

C25H25Cl2N7O4 — CID 56668517

IUPAC2-[4-[1-(2,4-dichlorophenyl)-4-ethyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]phenoxy]acetic acid
SMILESCCc1c(C(=O)NC(C)(C)c2nnnn2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C25H25Cl2N7O4/c1-5-17-21(23(37)28-25(2,3)24-29-31-32-33(24)4)30-34(19-11-8-15(26)12-18(19)27)22(17)14-6-9-16(10-7-14)38-13-20(35)36/h6-12H,5,13H2,1-4H3,(H,28,37)(H,35,36)
InChIKeyDBKCWYUJODQIEJ-UHFFFAOYSA-N
MW558.43 g/mol
LogP4.06
Rot. Bonds9

About 2-[4-[1-(2,4-dichlorophenyl)-4-ethyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]phenoxy]acetic acid

2-[4-[1-(2,4-dichlorophenyl)-4-ethyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]phenoxy]acetic acid (PubChem CID 56668517) has the molecular formula C25H25Cl2N7O4 and a molecular weight of 558.43 g/mol. Its IUPAC name is 2-[4-[1-(2,4-dichlorophenyl)-4-ethyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(2,4-dichlorophenyl)-4-ethyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]phenoxy]acetic acid
PubChem CID56668517
Molecular FormulaC25H25Cl2N7O4
Molecular Weight558.43 g/mol
Exact Mass557.13
IUPAC Name2-[4-[1-(2,4-dichlorophenyl)-4-ethyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]phenoxy]acetic acid
SMILESCCc1c(C(=O)NC(C)(C)c2nnnn2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C25H25Cl2N7O4/c1-5-17-21(23(37)28-25(2,3)24-29-31-32-33(24)4)30-34(19-11-8-15(26)12-18(19)27)22(17)14-6-9-16(10-7-14)38-13-20(35)36/h6-12H,5,13H2,1-4H3,(H,28,37)(H,35,36)
InChIKeyDBKCWYUJODQIEJ-UHFFFAOYSA-N
XLogP4.06
TPSA137.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.43
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2,4-dichlorophenyl)-4-ethyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[1-(2,4-dichlorophenyl)-4-ethyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]phenoxy]acetic acid (CID 56668517) is 2-[4-[1-(2,4-dichlorophenyl)-4-ethyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[1-(2,4-dichlorophenyl)-4-ethyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[1-(2,4-dichlorophenyl)-4-ethyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]phenoxy]acetic acid is CCc1c(C(=O)NC(C)(C)c2nnnn2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[1-(2,4-dichlorophenyl)-4-ethyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]phenoxy]acetic acid?
The InChIKey is DBKCWYUJODQIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N7O4/c1-5-17-21(23(37)28-25(2,3)24-29-31-32-33(24)4)30-34(19-11-8-15(26)12-18(19)27)22(17)14-6-9-16(10-7-14)38-13-20(35)36/h6-12H,5,13H2,1-4H3,(H,28,37)(H,35,36).
What are the key properties of 2-[4-[1-(2,4-dichlorophenyl)-4-ethyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]phenoxy]acetic acid?
2-[4-[1-(2,4-dichlorophenyl)-4-ethyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]phenoxy]acetic acid has a molecular weight of 558.43 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2,4-dichlorophenyl)-4-ethyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]phenoxy]acetic acid is sourced from PubChem (CID 56668517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).