1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(5-methylpyrazol-1-yl)phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide

C22H21ClFN5O3 — CID 21026068

IUPAC1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(5-methylpyrazol-1-yl)phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
SMILESCc1ccnn1-c1ccc(NC(=O)C2CC(O)CN2C(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C22H21ClFN5O3/c1-13-8-9-25-29(13)16-6-7-19(18(24)10-16)27-21(31)20-11-17(30)12-28(20)22(32)26-15-4-2-14(23)3-5-15/h2-10,17,20,30H,11-12H2,1H3,(H,26,32)(H,27,31)
InChIKeyWGHLKWOCJQHHTN-UHFFFAOYSA-N
MW457.89 g/mol
LogP3.58
Rot. Bonds4

About 1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(5-methylpyrazol-1-yl)phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide

1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(5-methylpyrazol-1-yl)phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide (PubChem CID 21026068) has the molecular formula C22H21ClFN5O3 and a molecular weight of 457.89 g/mol. Its IUPAC name is 1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(5-methylpyrazol-1-yl)phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(5-methylpyrazol-1-yl)phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
PubChem CID21026068
Molecular FormulaC22H21ClFN5O3
Molecular Weight457.89 g/mol
Exact Mass457.13
IUPAC Name1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(5-methylpyrazol-1-yl)phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
SMILESCc1ccnn1-c1ccc(NC(=O)C2CC(O)CN2C(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C22H21ClFN5O3/c1-13-8-9-25-29(13)16-6-7-19(18(24)10-16)27-21(31)20-11-17(30)12-28(20)22(32)26-15-4-2-14(23)3-5-15/h2-10,17,20,30H,11-12H2,1H3,(H,26,32)(H,27,31)
InChIKeyWGHLKWOCJQHHTN-UHFFFAOYSA-N
XLogP3.58
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.89
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(5-methylpyrazol-1-yl)phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide?
The IUPAC name of 1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(5-methylpyrazol-1-yl)phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide (CID 21026068) is 1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(5-methylpyrazol-1-yl)phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for 1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(5-methylpyrazol-1-yl)phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide?
The canonical SMILES for 1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(5-methylpyrazol-1-yl)phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide is Cc1ccnn1-c1ccc(NC(=O)C2CC(O)CN2C(=O)Nc2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(5-methylpyrazol-1-yl)phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide?
The InChIKey is WGHLKWOCJQHHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O3/c1-13-8-9-25-29(13)16-6-7-19(18(24)10-16)27-21(31)20-11-17(30)12-28(20)22(32)26-15-4-2-14(23)3-5-15/h2-10,17,20,30H,11-12H2,1H3,(H,26,32)(H,27,31).
What are the key properties of 1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(5-methylpyrazol-1-yl)phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide?
1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(5-methylpyrazol-1-yl)phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide has a molecular weight of 457.89 g/mol, XLogP of 3.58, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(5-methylpyrazol-1-yl)phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 21026068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).