1-[1-tert-butyl-3-(1H-indazol-5-yl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

C29H27N9O2 — CID 69294417

IUPAC1-[1-tert-butyl-3-(1H-indazol-5-yl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCC(C)(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2)c(-c2ccc3[nH]ncc3c2)n1
InChIInChI=1S/C29H27N9O2/c1-29(2,3)38-17-26(27(37-38)18-4-9-24-19(12-18)14-33-36-24)35-28(39)34-21-5-7-22(8-6-21)40-23-10-11-30-25(13-23)20-15-31-32-16-20/h4-17H,1-3H3,(H,31,32)(H,33,36)(H2,34,35,39)
InChIKeyNLTBLIJVRHDJHG-UHFFFAOYSA-N
MW533.60 g/mol
LogP6.40
Rot. Bonds6

About 1-[1-tert-butyl-3-(1H-indazol-5-yl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

1-[1-tert-butyl-3-(1H-indazol-5-yl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 69294417) has the molecular formula C29H27N9O2 and a molecular weight of 533.60 g/mol. Its IUPAC name is 1-[1-tert-butyl-3-(1H-indazol-5-yl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-[1-tert-butyl-3-(1H-indazol-5-yl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID69294417
Molecular FormulaC29H27N9O2
Molecular Weight533.60 g/mol
Exact Mass533.23
IUPAC Name1-[1-tert-butyl-3-(1H-indazol-5-yl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCC(C)(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2)c(-c2ccc3[nH]ncc3c2)n1
InChIInChI=1S/C29H27N9O2/c1-29(2,3)38-17-26(27(37-38)18-4-9-24-19(12-18)14-33-36-24)35-28(39)34-21-5-7-22(8-6-21)40-23-10-11-30-25(13-23)20-15-31-32-16-20/h4-17H,1-3H3,(H,31,32)(H,33,36)(H2,34,35,39)
InChIKeyNLTBLIJVRHDJHG-UHFFFAOYSA-N
XLogP6.40
TPSA138.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.60
LogP ≤ 56.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-tert-butyl-3-(1H-indazol-5-yl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-[1-tert-butyl-3-(1H-indazol-5-yl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 69294417) is 1-[1-tert-butyl-3-(1H-indazol-5-yl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-[1-tert-butyl-3-(1H-indazol-5-yl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-[1-tert-butyl-3-(1H-indazol-5-yl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is CC(C)(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2)c(-c2ccc3[nH]ncc3c2)n1.
What is the InChIKey of 1-[1-tert-butyl-3-(1H-indazol-5-yl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is NLTBLIJVRHDJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N9O2/c1-29(2,3)38-17-26(27(37-38)18-4-9-24-19(12-18)14-33-36-24)35-28(39)34-21-5-7-22(8-6-21)40-23-10-11-30-25(13-23)20-15-31-32-16-20/h4-17H,1-3H3,(H,31,32)(H,33,36)(H2,34,35,39).
What are the key properties of 1-[1-tert-butyl-3-(1H-indazol-5-yl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
1-[1-tert-butyl-3-(1H-indazol-5-yl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 533.60 g/mol, XLogP of 6.40, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-tert-butyl-3-(1H-indazol-5-yl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 69294417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).