1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(1,3-benzodioxol-5-yl)urea

C21H17N5O3 — CID 122195472

IUPAC1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(1,3-benzodioxol-5-yl)urea
SMILESNc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4ccc5c(c4)OCO5)cc3)c12
InChIInChI=1S/C21H17N5O3/c22-20-19-15(2-1-3-16(19)25-26-20)12-4-6-13(7-5-12)23-21(27)24-14-8-9-17-18(10-14)29-11-28-17/h1-10H,11H2,(H3,22,25,26)(H2,23,24,27)
InChIKeyGWXFTLKHWKDIOO-UHFFFAOYSA-N
MW387.40 g/mol
LogP4.18
Rot. Bonds3

About 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(1,3-benzodioxol-5-yl)urea

1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(1,3-benzodioxol-5-yl)urea (PubChem CID 122195472) has the molecular formula C21H17N5O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(1,3-benzodioxol-5-yl)urea.

Molecular Properties

Compound Name1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(1,3-benzodioxol-5-yl)urea
PubChem CID122195472
Molecular FormulaC21H17N5O3
Molecular Weight387.40 g/mol
Exact Mass387.13
IUPAC Name1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(1,3-benzodioxol-5-yl)urea
SMILESNc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4ccc5c(c4)OCO5)cc3)c12
InChIInChI=1S/C21H17N5O3/c22-20-19-15(2-1-3-16(19)25-26-20)12-4-6-13(7-5-12)23-21(27)24-14-8-9-17-18(10-14)29-11-28-17/h1-10H,11H2,(H3,22,25,26)(H2,23,24,27)
InChIKeyGWXFTLKHWKDIOO-UHFFFAOYSA-N
XLogP4.18
TPSA114.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(1,3-benzodioxol-5-yl)urea?
The IUPAC name of 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(1,3-benzodioxol-5-yl)urea (CID 122195472) is 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(1,3-benzodioxol-5-yl)urea.
What is the SMILES notation for 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(1,3-benzodioxol-5-yl)urea?
The canonical SMILES for 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(1,3-benzodioxol-5-yl)urea is Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4ccc5c(c4)OCO5)cc3)c12.
What is the InChIKey of 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(1,3-benzodioxol-5-yl)urea?
The InChIKey is GWXFTLKHWKDIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3/c22-20-19-15(2-1-3-16(19)25-26-20)12-4-6-13(7-5-12)23-21(27)24-14-8-9-17-18(10-14)29-11-28-17/h1-10H,11H2,(H3,22,25,26)(H2,23,24,27).
What are the key properties of 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(1,3-benzodioxol-5-yl)urea?
1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(1,3-benzodioxol-5-yl)urea has a molecular weight of 387.40 g/mol, XLogP of 4.18, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(1,3-benzodioxol-5-yl)urea is sourced from PubChem (CID 122195472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).