2-[4-[3-cyclopentyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]acetic acid

C23H22Cl2N4O3 — CID 11583682

IUPAC2-[4-[3-cyclopentyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-n2nc(C3CCCC3)cc2NC(=O)Nc2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C23H22Cl2N4O3/c24-17-6-3-7-18(22(17)25)26-23(32)27-20-13-19(15-4-1-2-5-15)28-29(20)16-10-8-14(9-11-16)12-21(30)31/h3,6-11,13,15H,1-2,4-5,12H2,(H,30,31)(H2,26,27,32)
InChIKeyIWHATZMYBFVKBT-UHFFFAOYSA-N
MW473.36 g/mol
LogP6.11
Rot. Bonds6

About 2-[4-[3-cyclopentyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]acetic acid

2-[4-[3-cyclopentyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]acetic acid (PubChem CID 11583682) has the molecular formula C23H22Cl2N4O3 and a molecular weight of 473.36 g/mol. Its IUPAC name is 2-[4-[3-cyclopentyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-cyclopentyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]acetic acid
PubChem CID11583682
Molecular FormulaC23H22Cl2N4O3
Molecular Weight473.36 g/mol
Exact Mass472.11
IUPAC Name2-[4-[3-cyclopentyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-n2nc(C3CCCC3)cc2NC(=O)Nc2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C23H22Cl2N4O3/c24-17-6-3-7-18(22(17)25)26-23(32)27-20-13-19(15-4-1-2-5-15)28-29(20)16-10-8-14(9-11-16)12-21(30)31/h3,6-11,13,15H,1-2,4-5,12H2,(H,30,31)(H2,26,27,32)
InChIKeyIWHATZMYBFVKBT-UHFFFAOYSA-N
XLogP6.11
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.36
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-cyclopentyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-cyclopentyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]acetic acid (CID 11583682) is 2-[4-[3-cyclopentyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-cyclopentyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-cyclopentyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]acetic acid is O=C(O)Cc1ccc(-n2nc(C3CCCC3)cc2NC(=O)Nc2cccc(Cl)c2Cl)cc1.
What is the InChIKey of 2-[4-[3-cyclopentyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]acetic acid?
The InChIKey is IWHATZMYBFVKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O3/c24-17-6-3-7-18(22(17)25)26-23(32)27-20-13-19(15-4-1-2-5-15)28-29(20)16-10-8-14(9-11-16)12-21(30)31/h3,6-11,13,15H,1-2,4-5,12H2,(H,30,31)(H2,26,27,32).
What are the key properties of 2-[4-[3-cyclopentyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]acetic acid?
2-[4-[3-cyclopentyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]acetic acid has a molecular weight of 473.36 g/mol, XLogP of 6.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-cyclopentyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]acetic acid is sourced from PubChem (CID 11583682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).