4-cyano-1-(2,4-dichlorophenyl)-5-(4-(111C)methoxyphenyl)-N-pyrrolidin-1-ylpyrazole-3-carboxamide

C22H19Cl2N5O2 — CID 25267123

IUPAC4-cyano-1-(2,4-dichlorophenyl)-5-(4-(111C)methoxyphenyl)-N-pyrrolidin-1-ylpyrazole-3-carboxamide
SMILES[11CH3]Oc1ccc(-c2c(C#N)c(C(=O)NN3CCCC3)nn2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C22H19Cl2N5O2/c1-31-16-7-4-14(5-8-16)21-17(13-25)20(22(30)27-28-10-2-3-11-28)26-29(21)19-9-6-15(23)12-18(19)24/h4-9,12H,2-3,10-11H2,1H3,(H,27,30)/i1-1
InChIKeyLNLQZVNPZUVDNW-BJUDXGSMSA-N
MW455.33 g/mol
LogP4.47
Rot. Bonds5

About 4-cyano-1-(2,4-dichlorophenyl)-5-(4-(111C)methoxyphenyl)-N-pyrrolidin-1-ylpyrazole-3-carboxamide

4-cyano-1-(2,4-dichlorophenyl)-5-(4-(111C)methoxyphenyl)-N-pyrrolidin-1-ylpyrazole-3-carboxamide (PubChem CID 25267123) has the molecular formula C22H19Cl2N5O2 and a molecular weight of 455.33 g/mol. Its IUPAC name is 4-cyano-1-(2,4-dichlorophenyl)-5-(4-(111C)methoxyphenyl)-N-pyrrolidin-1-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-cyano-1-(2,4-dichlorophenyl)-5-(4-(111C)methoxyphenyl)-N-pyrrolidin-1-ylpyrazole-3-carboxamide
PubChem CID25267123
Molecular FormulaC22H19Cl2N5O2
Molecular Weight455.33 g/mol
Exact Mass454.10
IUPAC Name4-cyano-1-(2,4-dichlorophenyl)-5-(4-(111C)methoxyphenyl)-N-pyrrolidin-1-ylpyrazole-3-carboxamide
SMILES[11CH3]Oc1ccc(-c2c(C#N)c(C(=O)NN3CCCC3)nn2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C22H19Cl2N5O2/c1-31-16-7-4-14(5-8-16)21-17(13-25)20(22(30)27-28-10-2-3-11-28)26-29(21)19-9-6-15(23)12-18(19)24/h4-9,12H,2-3,10-11H2,1H3,(H,27,30)/i1-1
InChIKeyLNLQZVNPZUVDNW-BJUDXGSMSA-N
XLogP4.47
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.33
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-1-(2,4-dichlorophenyl)-5-(4-(111C)methoxyphenyl)-N-pyrrolidin-1-ylpyrazole-3-carboxamide?
The IUPAC name of 4-cyano-1-(2,4-dichlorophenyl)-5-(4-(111C)methoxyphenyl)-N-pyrrolidin-1-ylpyrazole-3-carboxamide (CID 25267123) is 4-cyano-1-(2,4-dichlorophenyl)-5-(4-(111C)methoxyphenyl)-N-pyrrolidin-1-ylpyrazole-3-carboxamide.
What is the SMILES notation for 4-cyano-1-(2,4-dichlorophenyl)-5-(4-(111C)methoxyphenyl)-N-pyrrolidin-1-ylpyrazole-3-carboxamide?
The canonical SMILES for 4-cyano-1-(2,4-dichlorophenyl)-5-(4-(111C)methoxyphenyl)-N-pyrrolidin-1-ylpyrazole-3-carboxamide is [11CH3]Oc1ccc(-c2c(C#N)c(C(=O)NN3CCCC3)nn2-c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 4-cyano-1-(2,4-dichlorophenyl)-5-(4-(111C)methoxyphenyl)-N-pyrrolidin-1-ylpyrazole-3-carboxamide?
The InChIKey is LNLQZVNPZUVDNW-BJUDXGSMSA-N. The full InChI is InChI=1S/C22H19Cl2N5O2/c1-31-16-7-4-14(5-8-16)21-17(13-25)20(22(30)27-28-10-2-3-11-28)26-29(21)19-9-6-15(23)12-18(19)24/h4-9,12H,2-3,10-11H2,1H3,(H,27,30)/i1-1.
What are the key properties of 4-cyano-1-(2,4-dichlorophenyl)-5-(4-(111C)methoxyphenyl)-N-pyrrolidin-1-ylpyrazole-3-carboxamide?
4-cyano-1-(2,4-dichlorophenyl)-5-(4-(111C)methoxyphenyl)-N-pyrrolidin-1-ylpyrazole-3-carboxamide has a molecular weight of 455.33 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-1-(2,4-dichlorophenyl)-5-(4-(111C)methoxyphenyl)-N-pyrrolidin-1-ylpyrazole-3-carboxamide is sourced from PubChem (CID 25267123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).