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

C23H25ClN6O — CID 162652436

IUPAC1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea
SMILESCn1ncc2c(NC(=O)NCc3cc(C(C)(C)C)nn3-c3cccc(Cl)c3)cccc21
InChIInChI=1S/C23H25ClN6O/c1-23(2,3)21-12-17(30(28-21)16-8-5-7-15(24)11-16)13-25-22(31)27-19-9-6-10-20-18(19)14-26-29(20)4/h5-12,14H,13H2,1-4H3,(H2,25,27,31)
InChIKeyFHMOLVNGVABXAJ-UHFFFAOYSA-N
MW436.95 g/mol
LogP5.03
Rot. Bonds4

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

1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea (PubChem CID 162652436) has the molecular formula C23H25ClN6O and a molecular weight of 436.95 g/mol. Its IUPAC name is 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea.

Molecular Properties

Compound Name1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea
PubChem CID162652436
Molecular FormulaC23H25ClN6O
Molecular Weight436.95 g/mol
Exact Mass436.18
IUPAC Name1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea
SMILESCn1ncc2c(NC(=O)NCc3cc(C(C)(C)C)nn3-c3cccc(Cl)c3)cccc21
InChIInChI=1S/C23H25ClN6O/c1-23(2,3)21-12-17(30(28-21)16-8-5-7-15(24)11-16)13-25-22(31)27-19-9-6-10-20-18(19)14-26-29(20)4/h5-12,14H,13H2,1-4H3,(H2,25,27,31)
InChIKeyFHMOLVNGVABXAJ-UHFFFAOYSA-N
XLogP5.03
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.95
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(1-methylindazol-4-yl)urea?
The IUPAC name of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea (CID 162652436) is 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea.
What is the SMILES notation for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea?
The canonical SMILES for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea is Cn1ncc2c(NC(=O)NCc3cc(C(C)(C)C)nn3-c3cccc(Cl)c3)cccc21.
What is the InChIKey of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea?
The InChIKey is FHMOLVNGVABXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O/c1-23(2,3)21-12-17(30(28-21)16-8-5-7-15(24)11-16)13-25-22(31)27-19-9-6-10-20-18(19)14-26-29(20)4/h5-12,14H,13H2,1-4H3,(H2,25,27,31).
What are the key properties of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea?
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea has a molecular weight of 436.95 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea is sourced from PubChem (CID 162652436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).