3-amino-1-[4-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]piperidin-1-yl]propan-1-one

C22H27ClN4O — CID 88905294

IUPAC3-amino-1-[4-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]piperidin-1-yl]propan-1-one
SMILESC=C/C=c1/c(C2CCN(C(=O)CCN)CC2)nn(-c2ccc(Cl)cc2)/c1=C/C
InChIInChI=1S/C22H27ClN4O/c1-3-5-19-20(4-2)27(18-8-6-17(23)7-9-18)25-22(19)16-11-14-26(15-12-16)21(28)10-13-24/h3-9,16H,1,10-15,24H2,2H3/b19-5+,20-4+
InChIKeyRNBVCXBHMWZKLE-QZSIJCNLSA-N
MW398.94 g/mol
LogP2.35
Rot. Bonds5

About 3-amino-1-[4-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]piperidin-1-yl]propan-1-one

3-amino-1-[4-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]piperidin-1-yl]propan-1-one (PubChem CID 88905294) has the molecular formula C22H27ClN4O and a molecular weight of 398.94 g/mol. Its IUPAC name is 3-amino-1-[4-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[4-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]piperidin-1-yl]propan-1-one
PubChem CID88905294
Molecular FormulaC22H27ClN4O
Molecular Weight398.94 g/mol
Exact Mass398.19
IUPAC Name3-amino-1-[4-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]piperidin-1-yl]propan-1-one
SMILESC=C/C=c1/c(C2CCN(C(=O)CCN)CC2)nn(-c2ccc(Cl)cc2)/c1=C/C
InChIInChI=1S/C22H27ClN4O/c1-3-5-19-20(4-2)27(18-8-6-17(23)7-9-18)25-22(19)16-11-14-26(15-12-16)21(28)10-13-24/h3-9,16H,1,10-15,24H2,2H3/b19-5+,20-4+
InChIKeyRNBVCXBHMWZKLE-QZSIJCNLSA-N
XLogP2.35
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-amino-1-[4-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]piperidin-1-yl]propan-1-one (CID 88905294) is 3-amino-1-[4-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-amino-1-[4-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-amino-1-[4-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]piperidin-1-yl]propan-1-one is C=C/C=c1/c(C2CCN(C(=O)CCN)CC2)nn(-c2ccc(Cl)cc2)/c1=C/C.
What is the InChIKey of 3-amino-1-[4-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]piperidin-1-yl]propan-1-one?
The InChIKey is RNBVCXBHMWZKLE-QZSIJCNLSA-N. The full InChI is InChI=1S/C22H27ClN4O/c1-3-5-19-20(4-2)27(18-8-6-17(23)7-9-18)25-22(19)16-11-14-26(15-12-16)21(28)10-13-24/h3-9,16H,1,10-15,24H2,2H3/b19-5+,20-4+.
What are the key properties of 3-amino-1-[4-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]piperidin-1-yl]propan-1-one?
3-amino-1-[4-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]piperidin-1-yl]propan-1-one has a molecular weight of 398.94 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 88905294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).