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

C22H22ClFN6O — CID 162672278

IUPAC1-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea
SMILESCC(C)(C)c1cc(CNC(=O)Nc2cccc3[nH]ncc23)n(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C22H22ClFN6O/c1-22(2,3)20-10-14(30(29-20)13-7-8-17(24)16(23)9-13)11-25-21(31)27-18-5-4-6-19-15(18)12-26-28-19/h4-10,12H,11H2,1-3H3,(H,26,28)(H2,25,27,31)
InChIKeyKIKQRWOHJKBLLE-UHFFFAOYSA-N
MW440.91 g/mol
LogP5.16
Rot. Bonds4

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

1-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea (PubChem CID 162672278) has the molecular formula C22H22ClFN6O and a molecular weight of 440.91 g/mol. Its IUPAC name is 1-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea.

Molecular Properties

Compound Name1-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea
PubChem CID162672278
Molecular FormulaC22H22ClFN6O
Molecular Weight440.91 g/mol
Exact Mass440.15
IUPAC Name1-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea
SMILESCC(C)(C)c1cc(CNC(=O)Nc2cccc3[nH]ncc23)n(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C22H22ClFN6O/c1-22(2,3)20-10-14(30(29-20)13-7-8-17(24)16(23)9-13)11-25-21(31)27-18-5-4-6-19-15(18)12-26-28-19/h4-10,12H,11H2,1-3H3,(H,26,28)(H2,25,27,31)
InChIKeyKIKQRWOHJKBLLE-UHFFFAOYSA-N
XLogP5.16
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.91
LogP ≤ 55.16
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-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea?
The IUPAC name of 1-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea (CID 162672278) is 1-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea.
What is the SMILES notation for 1-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea?
The canonical SMILES for 1-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea is CC(C)(C)c1cc(CNC(=O)Nc2cccc3[nH]ncc23)n(-c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 1-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea?
The InChIKey is KIKQRWOHJKBLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN6O/c1-22(2,3)20-10-14(30(29-20)13-7-8-17(24)16(23)9-13)11-25-21(31)27-18-5-4-6-19-15(18)12-26-28-19/h4-10,12H,11H2,1-3H3,(H,26,28)(H2,25,27,31).
What are the key properties of 1-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea?
1-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea has a molecular weight of 440.91 g/mol, XLogP of 5.16, 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-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea is sourced from PubChem (CID 162672278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).