N-tert-butyl-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide

C19H20Cl2N4O — CID 50907710

IUPACN-tert-butyl-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NC(C)(C)C)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1
InChIInChI=1S/C19H20Cl2N4O/c1-12-16(17(26)22-19(2,3)4)23-25(18(12)24-9-5-6-10-24)15-8-7-13(20)11-14(15)21/h5-11H,1-4H3,(H,22,26)
InChIKeyUUNYGEIDPSTHSY-UHFFFAOYSA-N
MW391.30 g/mol
LogP4.81
Rot. Bonds3

About N-tert-butyl-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide

N-tert-butyl-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide (PubChem CID 50907710) has the molecular formula C19H20Cl2N4O and a molecular weight of 391.30 g/mol. Its IUPAC name is N-tert-butyl-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
PubChem CID50907710
Molecular FormulaC19H20Cl2N4O
Molecular Weight391.30 g/mol
Exact Mass390.10
IUPAC NameN-tert-butyl-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NC(C)(C)C)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1
InChIInChI=1S/C19H20Cl2N4O/c1-12-16(17(26)22-19(2,3)4)23-25(18(12)24-9-5-6-10-24)15-8-7-13(20)11-14(15)21/h5-11H,1-4H3,(H,22,26)
InChIKeyUUNYGEIDPSTHSY-UHFFFAOYSA-N
XLogP4.81
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The IUPAC name of N-tert-butyl-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide (CID 50907710) is N-tert-butyl-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-tert-butyl-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The canonical SMILES for N-tert-butyl-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide is Cc1c(C(=O)NC(C)(C)C)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1.
What is the InChIKey of N-tert-butyl-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The InChIKey is UUNYGEIDPSTHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O/c1-12-16(17(26)22-19(2,3)4)23-25(18(12)24-9-5-6-10-24)15-8-7-13(20)11-14(15)21/h5-11H,1-4H3,(H,22,26).
What are the key properties of N-tert-butyl-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
N-tert-butyl-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide has a molecular weight of 391.30 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide is sourced from PubChem (CID 50907710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).