(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one

C19H25ClN6O — CID 9082737

IUPAC(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESCCCCn1nc(C)c(/C=C/C(=O)N2CCN(c3ncccn3)CC2)c1Cl
InChIInChI=1S/C19H25ClN6O/c1-3-4-10-26-18(20)16(15(2)23-26)6-7-17(27)24-11-13-25(14-12-24)19-21-8-5-9-22-19/h5-9H,3-4,10-14H2,1-2H3/b7-6+
InChIKeyWPAWHLXQKNKSGI-VOTSOKGWSA-N
MW388.90 g/mol
LogP2.80
Rot. Bonds6

About (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 9082737) has the molecular formula C19H25ClN6O and a molecular weight of 388.90 g/mol. Its IUPAC name is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
PubChem CID9082737
Molecular FormulaC19H25ClN6O
Molecular Weight388.90 g/mol
Exact Mass388.18
IUPAC Name(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESCCCCn1nc(C)c(/C=C/C(=O)N2CCN(c3ncccn3)CC2)c1Cl
InChIInChI=1S/C19H25ClN6O/c1-3-4-10-26-18(20)16(15(2)23-26)6-7-17(27)24-11-13-25(14-12-24)19-21-8-5-9-22-19/h5-9H,3-4,10-14H2,1-2H3/b7-6+
InChIKeyWPAWHLXQKNKSGI-VOTSOKGWSA-N
XLogP2.80
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one
CID 134016865
3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-[4-(2-methoxyacetyl)piperazin-1-yl]prop-2-en-1-one
CID 76862316
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one
CID 55591618
(E)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 55461453
(E)-1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 55478583
1-[1-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]azetidin-3-yl]triazole-4-carboxamide
CID 75473324
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N,N-dipropylprop-2-enamide
CID 52516894
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 39737858
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 78769458
(E)-3-(4-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 896401
(2-methoxyphenyl) 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 76857996
N-[3-(azepan-1-yl)propyl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 76858475

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one (CID 9082737) is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one is CCCCn1nc(C)c(/C=C/C(=O)N2CCN(c3ncccn3)CC2)c1Cl.
What is the InChIKey of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is WPAWHLXQKNKSGI-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H25ClN6O/c1-3-4-10-26-18(20)16(15(2)23-26)6-7-17(27)24-11-13-25(14-12-24)19-21-8-5-9-22-19/h5-9H,3-4,10-14H2,1-2H3/b7-6+.
What are the key properties of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 388.90 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 9082737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).