N-[[1,3-bis[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine

C26H29F6N5 — CID 73351139

IUPACN-[[1,3-bis[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
SMILESCN1CCN(CCCNCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C26H29F6N5/c1-35-13-15-36(16-14-35)12-2-11-33-17-20-18-37(23-9-7-22(8-10-23)26(30,31)32)34-24(20)19-3-5-21(6-4-19)25(27,28)29/h3-10,18,33H,2,11-17H2,1H3
InChIKeyRQILENLLHWUIRZ-UHFFFAOYSA-N
MW525.54 g/mol
LogP5.30
Rot. Bonds8

About N-[[1,3-bis[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine

N-[[1,3-bis[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine (PubChem CID 73351139) has the molecular formula C26H29F6N5 and a molecular weight of 525.54 g/mol. Its IUPAC name is N-[[1,3-bis[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-[[1,3-bis[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
PubChem CID73351139
Molecular FormulaC26H29F6N5
Molecular Weight525.54 g/mol
Exact Mass525.23
IUPAC NameN-[[1,3-bis[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
SMILESCN1CCN(CCCNCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C26H29F6N5/c1-35-13-15-36(16-14-35)12-2-11-33-17-20-18-37(23-9-7-22(8-10-23)26(30,31)32)34-24(20)19-3-5-21(6-4-19)25(27,28)29/h3-10,18,33H,2,11-17H2,1H3
InChIKeyRQILENLLHWUIRZ-UHFFFAOYSA-N
XLogP5.30
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.54
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1,3-bis[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
The IUPAC name of N-[[1,3-bis[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine (CID 73351139) is N-[[1,3-bis[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine.
What is the SMILES notation for N-[[1,3-bis[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
The canonical SMILES for N-[[1,3-bis[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine is CN1CCN(CCCNCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-[[1,3-bis[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
The InChIKey is RQILENLLHWUIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F6N5/c1-35-13-15-36(16-14-35)12-2-11-33-17-20-18-37(23-9-7-22(8-10-23)26(30,31)32)34-24(20)19-3-5-21(6-4-19)25(27,28)29/h3-10,18,33H,2,11-17H2,1H3.
What are the key properties of N-[[1,3-bis[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
N-[[1,3-bis[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine has a molecular weight of 525.54 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1,3-bis[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine is sourced from PubChem (CID 73351139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).