(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone;hydrochloride

C22H26ClN5O — CID 71963877

IUPAC(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone;hydrochloride
SMILESCl.Cn1ncc(C(=O)N2CCN(CC=Cc3ccccc3)CC2)c1-n1cccc1
InChIInChI=1S/C22H25N5O.ClH/c1-24-21(26-12-5-6-13-26)20(18-23-24)22(28)27-16-14-25(15-17-27)11-7-10-19-8-3-2-4-9-19;/h2-10,12-13,18H,11,14-17H2,1H3;1H
InChIKeyMWFHWYDYRCVQHR-UHFFFAOYSA-N
MW411.94 g/mol
LogP3.10
Rot. Bonds5

About (1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone;hydrochloride

(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone;hydrochloride (PubChem CID 71963877) has the molecular formula C22H26ClN5O and a molecular weight of 411.94 g/mol. Its IUPAC name is (1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone;hydrochloride
PubChem CID71963877
Molecular FormulaC22H26ClN5O
Molecular Weight411.94 g/mol
Exact Mass411.18
IUPAC Name(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone;hydrochloride
SMILESCl.Cn1ncc(C(=O)N2CCN(CC=Cc3ccccc3)CC2)c1-n1cccc1
InChIInChI=1S/C22H25N5O.ClH/c1-24-21(26-12-5-6-13-26)20(18-23-24)22(28)27-16-14-25(15-17-27)11-7-10-19-8-3-2-4-9-19;/h2-10,12-13,18H,11,14-17H2,1H3;1H
InChIKeyMWFHWYDYRCVQHR-UHFFFAOYSA-N
XLogP3.10
TPSA46.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.94
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-methylphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 755573
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(1-methylpyrrol-3-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 110762690
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
(2-methoxyphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4177112
1-(4-acetylpiperazin-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione
CID 108984484
1,3-dimethyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyrimidine-2,4-dione
CID 84557073
(3-methyl-1-propylpyrazol-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 72864146
(2-methyl-1,3-oxazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 110702218
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 18167660
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3-pyrrol-1-ylpropan-1-one
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[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]-pyridin-3-ylmethanone
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Frequently Asked Questions

What is the IUPAC name of (1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of (1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone;hydrochloride (CID 71963877) is (1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for (1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone;hydrochloride is Cl.Cn1ncc(C(=O)N2CCN(CC=Cc3ccccc3)CC2)c1-n1cccc1.
What is the InChIKey of (1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone;hydrochloride?
The InChIKey is MWFHWYDYRCVQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O.ClH/c1-24-21(26-12-5-6-13-26)20(18-23-24)22(28)27-16-14-25(15-17-27)11-7-10-19-8-3-2-4-9-19;/h2-10,12-13,18H,11,14-17H2,1H3;1H.
What are the key properties of (1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone;hydrochloride?
(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone;hydrochloride has a molecular weight of 411.94 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 71963877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).