(1Z,3E)-3-[5-[3-(aminomethyl)piperazin-1-yl]-3-(4-fluorophenyl)-3-methyl-1,2-dihydropyrazol-4-yl]hexa-1,3,5-trien-1-amine

C21H29FN6 — CID 89331563

IUPAC(1Z,3E)-3-[5-[3-(aminomethyl)piperazin-1-yl]-3-(4-fluorophenyl)-3-methyl-1,2-dihydropyrazol-4-yl]hexa-1,3,5-trien-1-amine
SMILESC=C/C=C(\C=C/N)C1=C(N2CCNC(CN)C2)NNC1(C)c1ccc(F)cc1
InChIInChI=1S/C21H29FN6/c1-3-4-15(9-10-23)19-20(28-12-11-25-18(13-24)14-28)26-27-21(19,2)16-5-7-17(22)8-6-16/h3-10,18,25-27H,1,11-14,23-24H2,2H3/b10-9-,15-4+
InChIKeyQRVAFNNVAZPBJS-WNJVTCKPSA-N
MW384.50 g/mol
LogP1.18
Rot. Bonds6

About (1Z,3E)-3-[5-[3-(aminomethyl)piperazin-1-yl]-3-(4-fluorophenyl)-3-methyl-1,2-dihydropyrazol-4-yl]hexa-1,3,5-trien-1-amine

(1Z,3E)-3-[5-[3-(aminomethyl)piperazin-1-yl]-3-(4-fluorophenyl)-3-methyl-1,2-dihydropyrazol-4-yl]hexa-1,3,5-trien-1-amine (PubChem CID 89331563) has the molecular formula C21H29FN6 and a molecular weight of 384.50 g/mol. Its IUPAC name is (1Z,3E)-3-[5-[3-(aminomethyl)piperazin-1-yl]-3-(4-fluorophenyl)-3-methyl-1,2-dihydropyrazol-4-yl]hexa-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1Z,3E)-3-[5-[3-(aminomethyl)piperazin-1-yl]-3-(4-fluorophenyl)-3-methyl-1,2-dihydropyrazol-4-yl]hexa-1,3,5-trien-1-amine
PubChem CID89331563
Molecular FormulaC21H29FN6
Molecular Weight384.50 g/mol
Exact Mass384.24
IUPAC Name(1Z,3E)-3-[5-[3-(aminomethyl)piperazin-1-yl]-3-(4-fluorophenyl)-3-methyl-1,2-dihydropyrazol-4-yl]hexa-1,3,5-trien-1-amine
SMILESC=C/C=C(\C=C/N)C1=C(N2CCNC(CN)C2)NNC1(C)c1ccc(F)cc1
InChIInChI=1S/C21H29FN6/c1-3-4-15(9-10-23)19-20(28-12-11-25-18(13-24)14-28)26-27-21(19,2)16-5-7-17(22)8-6-16/h3-10,18,25-27H,1,11-14,23-24H2,2H3/b10-9-,15-4+
InChIKeyQRVAFNNVAZPBJS-WNJVTCKPSA-N
XLogP1.18
TPSA91.37 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 51.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-3-[5-[3-(aminomethyl)piperazin-1-yl]-3-(4-fluorophenyl)-3-methyl-1,2-dihydropyrazol-4-yl]hexa-1,3,5-trien-1-amine?
The IUPAC name of (1Z,3E)-3-[5-[3-(aminomethyl)piperazin-1-yl]-3-(4-fluorophenyl)-3-methyl-1,2-dihydropyrazol-4-yl]hexa-1,3,5-trien-1-amine (CID 89331563) is (1Z,3E)-3-[5-[3-(aminomethyl)piperazin-1-yl]-3-(4-fluorophenyl)-3-methyl-1,2-dihydropyrazol-4-yl]hexa-1,3,5-trien-1-amine.
What is the SMILES notation for (1Z,3E)-3-[5-[3-(aminomethyl)piperazin-1-yl]-3-(4-fluorophenyl)-3-methyl-1,2-dihydropyrazol-4-yl]hexa-1,3,5-trien-1-amine?
The canonical SMILES for (1Z,3E)-3-[5-[3-(aminomethyl)piperazin-1-yl]-3-(4-fluorophenyl)-3-methyl-1,2-dihydropyrazol-4-yl]hexa-1,3,5-trien-1-amine is C=C/C=C(\C=C/N)C1=C(N2CCNC(CN)C2)NNC1(C)c1ccc(F)cc1.
What is the InChIKey of (1Z,3E)-3-[5-[3-(aminomethyl)piperazin-1-yl]-3-(4-fluorophenyl)-3-methyl-1,2-dihydropyrazol-4-yl]hexa-1,3,5-trien-1-amine?
The InChIKey is QRVAFNNVAZPBJS-WNJVTCKPSA-N. The full InChI is InChI=1S/C21H29FN6/c1-3-4-15(9-10-23)19-20(28-12-11-25-18(13-24)14-28)26-27-21(19,2)16-5-7-17(22)8-6-16/h3-10,18,25-27H,1,11-14,23-24H2,2H3/b10-9-,15-4+.
What are the key properties of (1Z,3E)-3-[5-[3-(aminomethyl)piperazin-1-yl]-3-(4-fluorophenyl)-3-methyl-1,2-dihydropyrazol-4-yl]hexa-1,3,5-trien-1-amine?
(1Z,3E)-3-[5-[3-(aminomethyl)piperazin-1-yl]-3-(4-fluorophenyl)-3-methyl-1,2-dihydropyrazol-4-yl]hexa-1,3,5-trien-1-amine has a molecular weight of 384.50 g/mol, XLogP of 1.18, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-3-[5-[3-(aminomethyl)piperazin-1-yl]-3-(4-fluorophenyl)-3-methyl-1,2-dihydropyrazol-4-yl]hexa-1,3,5-trien-1-amine is sourced from PubChem (CID 89331563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).