1-N-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-N,4-N-dipropylbenzene-1,4-diamine

C26H25F6N5 — CID 143598013

IUPAC1-N-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-N,4-N-dipropylbenzene-1,4-diamine
SMILESCCCN(CCC)c1ccc(Nc2ccn3ncc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3n2)cc1
InChIInChI=1S/C26H25F6N5/c1-3-10-36(11-4-2)21-7-5-20(6-8-21)34-23-9-12-37-24(35-23)22(16-33-37)17-13-18(25(27,28)29)15-19(14-17)26(30,31)32/h5-9,12-16H,3-4,10-11H2,1-2H3,(H,34,35)
InChIKeyWPPSFFJNNSPYRF-UHFFFAOYSA-N
MW521.51 g/mol
LogP7.80
Rot. Bonds8

About 1-N-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-N,4-N-dipropylbenzene-1,4-diamine

1-N-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-N,4-N-dipropylbenzene-1,4-diamine (PubChem CID 143598013) has the molecular formula C26H25F6N5 and a molecular weight of 521.51 g/mol. Its IUPAC name is 1-N-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-N,4-N-dipropylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-N,4-N-dipropylbenzene-1,4-diamine
PubChem CID143598013
Molecular FormulaC26H25F6N5
Molecular Weight521.51 g/mol
Exact Mass521.20
IUPAC Name1-N-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-N,4-N-dipropylbenzene-1,4-diamine
SMILESCCCN(CCC)c1ccc(Nc2ccn3ncc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3n2)cc1
InChIInChI=1S/C26H25F6N5/c1-3-10-36(11-4-2)21-7-5-20(6-8-21)34-23-9-12-37-24(35-23)22(16-33-37)17-13-18(25(27,28)29)15-19(14-17)26(30,31)32/h5-9,12-16H,3-4,10-11H2,1-2H3,(H,34,35)
InChIKeyWPPSFFJNNSPYRF-UHFFFAOYSA-N
XLogP7.80
TPSA45.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.51
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-N,4-N-dipropylbenzene-1,4-diamine?
The IUPAC name of 1-N-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-N,4-N-dipropylbenzene-1,4-diamine (CID 143598013) is 1-N-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-N,4-N-dipropylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-N,4-N-dipropylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-N,4-N-dipropylbenzene-1,4-diamine is CCCN(CCC)c1ccc(Nc2ccn3ncc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3n2)cc1.
What is the InChIKey of 1-N-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-N,4-N-dipropylbenzene-1,4-diamine?
The InChIKey is WPPSFFJNNSPYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F6N5/c1-3-10-36(11-4-2)21-7-5-20(6-8-21)34-23-9-12-37-24(35-23)22(16-33-37)17-13-18(25(27,28)29)15-19(14-17)26(30,31)32/h5-9,12-16H,3-4,10-11H2,1-2H3,(H,34,35).
What are the key properties of 1-N-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-N,4-N-dipropylbenzene-1,4-diamine?
1-N-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-N,4-N-dipropylbenzene-1,4-diamine has a molecular weight of 521.51 g/mol, XLogP of 7.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-N,4-N-dipropylbenzene-1,4-diamine is sourced from PubChem (CID 143598013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).