1-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]-4-(1H-pyrazol-5-ylmethyl)piperazine

C22H25ClN6 — CID 88905175

IUPAC1-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]-4-(1H-pyrazol-5-ylmethyl)piperazine
SMILESC=C/C=c1/c(N2CCN(Cc3ccn[nH]3)CC2)nn(-c2ccc(Cl)cc2)/c1=C/C
InChIInChI=1S/C22H25ClN6/c1-3-5-20-21(4-2)29(19-8-6-17(23)7-9-19)26-22(20)28-14-12-27(13-15-28)16-18-10-11-24-25-18/h3-11H,1,12-16H2,2H3,(H,24,25)/b20-5+,21-4+
InChIKeyUORQLGVKDNKIIB-JYTUJGIXSA-N
MW408.94 g/mol
LogP2.34
Rot. Bonds5

About 1-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]-4-(1H-pyrazol-5-ylmethyl)piperazine

1-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]-4-(1H-pyrazol-5-ylmethyl)piperazine (PubChem CID 88905175) has the molecular formula C22H25ClN6 and a molecular weight of 408.94 g/mol. Its IUPAC name is 1-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]-4-(1H-pyrazol-5-ylmethyl)piperazine.

Molecular Properties

Compound Name1-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]-4-(1H-pyrazol-5-ylmethyl)piperazine
PubChem CID88905175
Molecular FormulaC22H25ClN6
Molecular Weight408.94 g/mol
Exact Mass408.18
IUPAC Name1-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]-4-(1H-pyrazol-5-ylmethyl)piperazine
SMILESC=C/C=c1/c(N2CCN(Cc3ccn[nH]3)CC2)nn(-c2ccc(Cl)cc2)/c1=C/C
InChIInChI=1S/C22H25ClN6/c1-3-5-20-21(4-2)29(19-8-6-17(23)7-9-19)26-22(20)28-14-12-27(13-15-28)16-18-10-11-24-25-18/h3-11H,1,12-16H2,2H3,(H,24,25)/b20-5+,21-4+
InChIKeyUORQLGVKDNKIIB-JYTUJGIXSA-N
XLogP2.34
TPSA52.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.94
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]-4-(1H-pyrazol-5-ylmethyl)piperazine?
The IUPAC name of 1-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]-4-(1H-pyrazol-5-ylmethyl)piperazine (CID 88905175) is 1-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]-4-(1H-pyrazol-5-ylmethyl)piperazine.
What is the SMILES notation for 1-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]-4-(1H-pyrazol-5-ylmethyl)piperazine?
The canonical SMILES for 1-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]-4-(1H-pyrazol-5-ylmethyl)piperazine is C=C/C=c1/c(N2CCN(Cc3ccn[nH]3)CC2)nn(-c2ccc(Cl)cc2)/c1=C/C.
What is the InChIKey of 1-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]-4-(1H-pyrazol-5-ylmethyl)piperazine?
The InChIKey is UORQLGVKDNKIIB-JYTUJGIXSA-N. The full InChI is InChI=1S/C22H25ClN6/c1-3-5-20-21(4-2)29(19-8-6-17(23)7-9-19)26-22(20)28-14-12-27(13-15-28)16-18-10-11-24-25-18/h3-11H,1,12-16H2,2H3,(H,24,25)/b20-5+,21-4+.
What are the key properties of 1-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]-4-(1H-pyrazol-5-ylmethyl)piperazine?
1-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]-4-(1H-pyrazol-5-ylmethyl)piperazine has a molecular weight of 408.94 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]-4-(1H-pyrazol-5-ylmethyl)piperazine is sourced from PubChem (CID 88905175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).