2-[3-(3-cyclopropylpiperazin-1-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol

C19H21N7O — CID 156887525

IUPAC2-[3-(3-cyclopropylpiperazin-1-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESOc1cc(-c2cn[nH]c2)ccc1-c1cnc(N2CCNC(C3CC3)C2)nn1
InChIInChI=1S/C19H21N7O/c27-18-7-13(14-8-22-23-9-14)3-4-15(18)16-10-21-19(25-24-16)26-6-5-20-17(11-26)12-1-2-12/h3-4,7-10,12,17,20,27H,1-2,5-6,11H2,(H,22,23)
InChIKeyMXDWOLKMGMEXMQ-UHFFFAOYSA-N
MW363.43 g/mol
LogP1.82
Rot. Bonds4

About 2-[3-(3-cyclopropylpiperazin-1-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol

2-[3-(3-cyclopropylpiperazin-1-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 156887525) has the molecular formula C19H21N7O and a molecular weight of 363.43 g/mol. Its IUPAC name is 2-[3-(3-cyclopropylpiperazin-1-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[3-(3-cyclopropylpiperazin-1-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID156887525
Molecular FormulaC19H21N7O
Molecular Weight363.43 g/mol
Exact Mass363.18
IUPAC Name2-[3-(3-cyclopropylpiperazin-1-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESOc1cc(-c2cn[nH]c2)ccc1-c1cnc(N2CCNC(C3CC3)C2)nn1
InChIInChI=1S/C19H21N7O/c27-18-7-13(14-8-22-23-9-14)3-4-15(18)16-10-21-19(25-24-16)26-6-5-20-17(11-26)12-1-2-12/h3-4,7-10,12,17,20,27H,1-2,5-6,11H2,(H,22,23)
InChIKeyMXDWOLKMGMEXMQ-UHFFFAOYSA-N
XLogP1.82
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-cyclopropylpiperazin-1-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[3-(3-cyclopropylpiperazin-1-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol (CID 156887525) is 2-[3-(3-cyclopropylpiperazin-1-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[3-(3-cyclopropylpiperazin-1-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[3-(3-cyclopropylpiperazin-1-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol is Oc1cc(-c2cn[nH]c2)ccc1-c1cnc(N2CCNC(C3CC3)C2)nn1.
What is the InChIKey of 2-[3-(3-cyclopropylpiperazin-1-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is MXDWOLKMGMEXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O/c27-18-7-13(14-8-22-23-9-14)3-4-15(18)16-10-21-19(25-24-16)26-6-5-20-17(11-26)12-1-2-12/h3-4,7-10,12,17,20,27H,1-2,5-6,11H2,(H,22,23).
What are the key properties of 2-[3-(3-cyclopropylpiperazin-1-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
2-[3-(3-cyclopropylpiperazin-1-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 363.43 g/mol, XLogP of 1.82, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-cyclopropylpiperazin-1-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 156887525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).