1-[4-(3-amino-1H-indazol-5-yl)phenyl]-3-tert-butylurea

C18H21N5O — CID 44570437

IUPAC1-[4-(3-amino-1H-indazol-5-yl)phenyl]-3-tert-butylurea
SMILESCC(C)(C)NC(=O)Nc1ccc(-c2ccc3[nH]nc(N)c3c2)cc1
InChIInChI=1S/C18H21N5O/c1-18(2,3)21-17(24)20-13-7-4-11(5-8-13)12-6-9-15-14(10-12)16(19)23-22-15/h4-10H,1-3H3,(H3,19,22,23)(H2,20,21,24)
InChIKeyDZMQEARCRJKNAB-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.73
Rot. Bonds2

About 1-[4-(3-amino-1H-indazol-5-yl)phenyl]-3-tert-butylurea

1-[4-(3-amino-1H-indazol-5-yl)phenyl]-3-tert-butylurea (PubChem CID 44570437) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 1-[4-(3-amino-1H-indazol-5-yl)phenyl]-3-tert-butylurea.

Molecular Properties

Compound Name1-[4-(3-amino-1H-indazol-5-yl)phenyl]-3-tert-butylurea
PubChem CID44570437
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name1-[4-(3-amino-1H-indazol-5-yl)phenyl]-3-tert-butylurea
SMILESCC(C)(C)NC(=O)Nc1ccc(-c2ccc3[nH]nc(N)c3c2)cc1
InChIInChI=1S/C18H21N5O/c1-18(2,3)21-17(24)20-13-7-4-11(5-8-13)12-6-9-15-14(10-12)16(19)23-22-15/h4-10H,1-3H3,(H3,19,22,23)(H2,20,21,24)
InChIKeyDZMQEARCRJKNAB-UHFFFAOYSA-N
XLogP3.73
TPSA95.83 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-1H-indazol-5-yl)phenyl]-3-tert-butylurea?
The IUPAC name of 1-[4-(3-amino-1H-indazol-5-yl)phenyl]-3-tert-butylurea (CID 44570437) is 1-[4-(3-amino-1H-indazol-5-yl)phenyl]-3-tert-butylurea.
What is the SMILES notation for 1-[4-(3-amino-1H-indazol-5-yl)phenyl]-3-tert-butylurea?
The canonical SMILES for 1-[4-(3-amino-1H-indazol-5-yl)phenyl]-3-tert-butylurea is CC(C)(C)NC(=O)Nc1ccc(-c2ccc3[nH]nc(N)c3c2)cc1.
What is the InChIKey of 1-[4-(3-amino-1H-indazol-5-yl)phenyl]-3-tert-butylurea?
The InChIKey is DZMQEARCRJKNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-18(2,3)21-17(24)20-13-7-4-11(5-8-13)12-6-9-15-14(10-12)16(19)23-22-15/h4-10H,1-3H3,(H3,19,22,23)(H2,20,21,24).
What are the key properties of 1-[4-(3-amino-1H-indazol-5-yl)phenyl]-3-tert-butylurea?
1-[4-(3-amino-1H-indazol-5-yl)phenyl]-3-tert-butylurea has a molecular weight of 323.40 g/mol, XLogP of 3.73, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-1H-indazol-5-yl)phenyl]-3-tert-butylurea is sourced from PubChem (CID 44570437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).