1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea

C22H23ClN6O — CID 162654677

IUPAC1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea
SMILESCC(C)(C)c1cc(CNC(=O)Nc2cccc3[nH]ncc23)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C22H23ClN6O/c1-22(2,3)20-11-16(29(28-20)15-7-4-6-14(23)10-15)12-24-21(30)26-18-8-5-9-19-17(18)13-25-27-19/h4-11,13H,12H2,1-3H3,(H,25,27)(H2,24,26,30)
InChIKeyKRFQVSMMQHKKFT-UHFFFAOYSA-N
MW422.92 g/mol
LogP5.02
Rot. Bonds4

About 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea

1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea (PubChem CID 162654677) has the molecular formula C22H23ClN6O and a molecular weight of 422.92 g/mol. Its IUPAC name is 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea.

Molecular Properties

Compound Name1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea
PubChem CID162654677
Molecular FormulaC22H23ClN6O
Molecular Weight422.92 g/mol
Exact Mass422.16
IUPAC Name1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea
SMILESCC(C)(C)c1cc(CNC(=O)Nc2cccc3[nH]ncc23)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C22H23ClN6O/c1-22(2,3)20-11-16(29(28-20)15-7-4-6-14(23)10-15)12-24-21(30)26-18-8-5-9-19-17(18)13-25-27-19/h4-11,13H,12H2,1-3H3,(H,25,27)(H2,24,26,30)
InChIKeyKRFQVSMMQHKKFT-UHFFFAOYSA-N
XLogP5.02
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.92
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea?
The IUPAC name of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea (CID 162654677) is 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea.
What is the SMILES notation for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea?
The canonical SMILES for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea is CC(C)(C)c1cc(CNC(=O)Nc2cccc3[nH]ncc23)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea?
The InChIKey is KRFQVSMMQHKKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O/c1-22(2,3)20-11-16(29(28-20)15-7-4-6-14(23)10-15)12-24-21(30)26-18-8-5-9-19-17(18)13-25-27-19/h4-11,13H,12H2,1-3H3,(H,25,27)(H2,24,26,30).
What are the key properties of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea?
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea has a molecular weight of 422.92 g/mol, XLogP of 5.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea is sourced from PubChem (CID 162654677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).