2-[4-[(1-butan-2-yl-5-cyclopropylpyrazole-4-carbonyl)amino]-2-chlorophenoxy]acetic acid

C19H22ClN3O4 — CID 120531954

IUPAC2-[4-[(1-butan-2-yl-5-cyclopropylpyrazole-4-carbonyl)amino]-2-chlorophenoxy]acetic acid
SMILESCCC(C)n1ncc(C(=O)Nc2ccc(OCC(=O)O)c(Cl)c2)c1C1CC1
InChIInChI=1S/C19H22ClN3O4/c1-3-11(2)23-18(12-4-5-12)14(9-21-23)19(26)22-13-6-7-16(15(20)8-13)27-10-17(24)25/h6-9,11-12H,3-5,10H2,1-2H3,(H,22,26)(H,24,25)
InChIKeyUDWDUQVJTFMNNH-UHFFFAOYSA-N
MW391.86 g/mol
LogP4.10
Rot. Bonds8

About 2-[4-[(1-butan-2-yl-5-cyclopropylpyrazole-4-carbonyl)amino]-2-chlorophenoxy]acetic acid

2-[4-[(1-butan-2-yl-5-cyclopropylpyrazole-4-carbonyl)amino]-2-chlorophenoxy]acetic acid (PubChem CID 120531954) has the molecular formula C19H22ClN3O4 and a molecular weight of 391.86 g/mol. Its IUPAC name is 2-[4-[(1-butan-2-yl-5-cyclopropylpyrazole-4-carbonyl)amino]-2-chlorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(1-butan-2-yl-5-cyclopropylpyrazole-4-carbonyl)amino]-2-chlorophenoxy]acetic acid
PubChem CID120531954
Molecular FormulaC19H22ClN3O4
Molecular Weight391.86 g/mol
Exact Mass391.13
IUPAC Name2-[4-[(1-butan-2-yl-5-cyclopropylpyrazole-4-carbonyl)amino]-2-chlorophenoxy]acetic acid
SMILESCCC(C)n1ncc(C(=O)Nc2ccc(OCC(=O)O)c(Cl)c2)c1C1CC1
InChIInChI=1S/C19H22ClN3O4/c1-3-11(2)23-18(12-4-5-12)14(9-21-23)19(26)22-13-6-7-16(15(20)8-13)27-10-17(24)25/h6-9,11-12H,3-5,10H2,1-2H3,(H,22,26)(H,24,25)
InChIKeyUDWDUQVJTFMNNH-UHFFFAOYSA-N
XLogP4.10
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-butan-2-yl-5-cyclopropylpyrazole-4-carbonyl)amino]-2-chlorophenoxy]acetic acid?
The IUPAC name of 2-[4-[(1-butan-2-yl-5-cyclopropylpyrazole-4-carbonyl)amino]-2-chlorophenoxy]acetic acid (CID 120531954) is 2-[4-[(1-butan-2-yl-5-cyclopropylpyrazole-4-carbonyl)amino]-2-chlorophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(1-butan-2-yl-5-cyclopropylpyrazole-4-carbonyl)amino]-2-chlorophenoxy]acetic acid?
The canonical SMILES for 2-[4-[(1-butan-2-yl-5-cyclopropylpyrazole-4-carbonyl)amino]-2-chlorophenoxy]acetic acid is CCC(C)n1ncc(C(=O)Nc2ccc(OCC(=O)O)c(Cl)c2)c1C1CC1.
What is the InChIKey of 2-[4-[(1-butan-2-yl-5-cyclopropylpyrazole-4-carbonyl)amino]-2-chlorophenoxy]acetic acid?
The InChIKey is UDWDUQVJTFMNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O4/c1-3-11(2)23-18(12-4-5-12)14(9-21-23)19(26)22-13-6-7-16(15(20)8-13)27-10-17(24)25/h6-9,11-12H,3-5,10H2,1-2H3,(H,22,26)(H,24,25).
What are the key properties of 2-[4-[(1-butan-2-yl-5-cyclopropylpyrazole-4-carbonyl)amino]-2-chlorophenoxy]acetic acid?
2-[4-[(1-butan-2-yl-5-cyclopropylpyrazole-4-carbonyl)amino]-2-chlorophenoxy]acetic acid has a molecular weight of 391.86 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-butan-2-yl-5-cyclopropylpyrazole-4-carbonyl)amino]-2-chlorophenoxy]acetic acid is sourced from PubChem (CID 120531954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).