1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(pyridin-3-yloxymethyl)-1H-pyrazol-3-yl]urea

C24H27N7O2 — CID 25203958

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(pyridin-3-yloxymethyl)-1H-pyrazol-3-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(COc3cccnc3)[nH]n2)cc1
InChIInChI=1S/C24H27N7O2/c1-16-7-9-18(10-8-16)31-22(13-20(30-31)24(2,3)4)27-23(32)26-21-12-17(28-29-21)15-33-19-6-5-11-25-14-19/h5-14H,15H2,1-4H3,(H3,26,27,28,29,32)
InChIKeyNJARPUHZDSAXPL-UHFFFAOYSA-N
MW445.53 g/mol
LogP4.82
Rot. Bonds6

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(pyridin-3-yloxymethyl)-1H-pyrazol-3-yl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(pyridin-3-yloxymethyl)-1H-pyrazol-3-yl]urea (PubChem CID 25203958) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(pyridin-3-yloxymethyl)-1H-pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(pyridin-3-yloxymethyl)-1H-pyrazol-3-yl]urea
PubChem CID25203958
Molecular FormulaC24H27N7O2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(pyridin-3-yloxymethyl)-1H-pyrazol-3-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(COc3cccnc3)[nH]n2)cc1
InChIInChI=1S/C24H27N7O2/c1-16-7-9-18(10-8-16)31-22(13-20(30-31)24(2,3)4)27-23(32)26-21-12-17(28-29-21)15-33-19-6-5-11-25-14-19/h5-14H,15H2,1-4H3,(H3,26,27,28,29,32)
InChIKeyNJARPUHZDSAXPL-UHFFFAOYSA-N
XLogP4.82
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(pyridin-3-yloxymethyl)-1H-pyrazol-3-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(pyridin-3-yloxymethyl)-1H-pyrazol-3-yl]urea (CID 25203958) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(pyridin-3-yloxymethyl)-1H-pyrazol-3-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(pyridin-3-yloxymethyl)-1H-pyrazol-3-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(pyridin-3-yloxymethyl)-1H-pyrazol-3-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(COc3cccnc3)[nH]n2)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(pyridin-3-yloxymethyl)-1H-pyrazol-3-yl]urea?
The InChIKey is NJARPUHZDSAXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2/c1-16-7-9-18(10-8-16)31-22(13-20(30-31)24(2,3)4)27-23(32)26-21-12-17(28-29-21)15-33-19-6-5-11-25-14-19/h5-14H,15H2,1-4H3,(H3,26,27,28,29,32).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(pyridin-3-yloxymethyl)-1H-pyrazol-3-yl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(pyridin-3-yloxymethyl)-1H-pyrazol-3-yl]urea has a molecular weight of 445.53 g/mol, XLogP of 4.82, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(pyridin-3-yloxymethyl)-1H-pyrazol-3-yl]urea is sourced from PubChem (CID 25203958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).