4-[3-amino-4-(1-methylindol-5-yl)-1H-pyrazol-5-yl]-6-propan-2-ylbenzene-1,3-diol

C21H22N4O2 — CID 135524044

IUPAC4-[3-amino-4-(1-methylindol-5-yl)-1H-pyrazol-5-yl]-6-propan-2-ylbenzene-1,3-diol
SMILESCC(C)c1cc(-c2[nH]nc(N)c2-c2ccc3c(ccn3C)c2)c(O)cc1O
InChIInChI=1S/C21H22N4O2/c1-11(2)14-9-15(18(27)10-17(14)26)20-19(21(22)24-23-20)13-4-5-16-12(8-13)6-7-25(16)3/h4-11,26-27H,1-3H3,(H3,22,23,24)
InChIKeyWLCFAVQTTNYBFW-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.35
Rot. Bonds3

About 4-[3-amino-4-(1-methylindol-5-yl)-1H-pyrazol-5-yl]-6-propan-2-ylbenzene-1,3-diol

4-[3-amino-4-(1-methylindol-5-yl)-1H-pyrazol-5-yl]-6-propan-2-ylbenzene-1,3-diol (PubChem CID 135524044) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-[3-amino-4-(1-methylindol-5-yl)-1H-pyrazol-5-yl]-6-propan-2-ylbenzene-1,3-diol.

Molecular Properties

Compound Name4-[3-amino-4-(1-methylindol-5-yl)-1H-pyrazol-5-yl]-6-propan-2-ylbenzene-1,3-diol
PubChem CID135524044
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name4-[3-amino-4-(1-methylindol-5-yl)-1H-pyrazol-5-yl]-6-propan-2-ylbenzene-1,3-diol
SMILESCC(C)c1cc(-c2[nH]nc(N)c2-c2ccc3c(ccn3C)c2)c(O)cc1O
InChIInChI=1S/C21H22N4O2/c1-11(2)14-9-15(18(27)10-17(14)26)20-19(21(22)24-23-20)13-4-5-16-12(8-13)6-7-25(16)3/h4-11,26-27H,1-3H3,(H3,22,23,24)
InChIKeyWLCFAVQTTNYBFW-UHFFFAOYSA-N
XLogP4.35
TPSA100.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-4-(1-methylindol-5-yl)-1H-pyrazol-5-yl]-6-propan-2-ylbenzene-1,3-diol?
The IUPAC name of 4-[3-amino-4-(1-methylindol-5-yl)-1H-pyrazol-5-yl]-6-propan-2-ylbenzene-1,3-diol (CID 135524044) is 4-[3-amino-4-(1-methylindol-5-yl)-1H-pyrazol-5-yl]-6-propan-2-ylbenzene-1,3-diol.
What is the SMILES notation for 4-[3-amino-4-(1-methylindol-5-yl)-1H-pyrazol-5-yl]-6-propan-2-ylbenzene-1,3-diol?
The canonical SMILES for 4-[3-amino-4-(1-methylindol-5-yl)-1H-pyrazol-5-yl]-6-propan-2-ylbenzene-1,3-diol is CC(C)c1cc(-c2[nH]nc(N)c2-c2ccc3c(ccn3C)c2)c(O)cc1O.
What is the InChIKey of 4-[3-amino-4-(1-methylindol-5-yl)-1H-pyrazol-5-yl]-6-propan-2-ylbenzene-1,3-diol?
The InChIKey is WLCFAVQTTNYBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-11(2)14-9-15(18(27)10-17(14)26)20-19(21(22)24-23-20)13-4-5-16-12(8-13)6-7-25(16)3/h4-11,26-27H,1-3H3,(H3,22,23,24).
What are the key properties of 4-[3-amino-4-(1-methylindol-5-yl)-1H-pyrazol-5-yl]-6-propan-2-ylbenzene-1,3-diol?
4-[3-amino-4-(1-methylindol-5-yl)-1H-pyrazol-5-yl]-6-propan-2-ylbenzene-1,3-diol has a molecular weight of 362.43 g/mol, XLogP of 4.35, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-4-(1-methylindol-5-yl)-1H-pyrazol-5-yl]-6-propan-2-ylbenzene-1,3-diol is sourced from PubChem (CID 135524044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).