3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[(2R)-2-methyl-4-(1-methylpyrazol-3-yl)piperazin-1-yl]prop-2-en-1-one

C21H25ClN8O — CID 154065481

IUPAC3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[(2R)-2-methyl-4-(1-methylpyrazol-3-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1nnn(Cc2cc(Cl)ccc2C=CC(=O)N2CCN(c3ccn(C)n3)C[C@H]2C)n1
InChIInChI=1S/C21H25ClN8O/c1-15-13-28(20-8-9-27(3)25-20)10-11-29(15)21(31)7-5-17-4-6-19(22)12-18(17)14-30-24-16(2)23-26-30/h4-9,12,15H,10-11,13-14H2,1-3H3/t15-/m1/s1
InChIKeyCHIJUYYFVVIZRJ-OAHLLOKOSA-N
MW440.94 g/mol
LogP2.17
Rot. Bonds5

About 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[(2R)-2-methyl-4-(1-methylpyrazol-3-yl)piperazin-1-yl]prop-2-en-1-one

3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[(2R)-2-methyl-4-(1-methylpyrazol-3-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 154065481) has the molecular formula C21H25ClN8O and a molecular weight of 440.94 g/mol. Its IUPAC name is 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[(2R)-2-methyl-4-(1-methylpyrazol-3-yl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[(2R)-2-methyl-4-(1-methylpyrazol-3-yl)piperazin-1-yl]prop-2-en-1-one
PubChem CID154065481
Molecular FormulaC21H25ClN8O
Molecular Weight440.94 g/mol
Exact Mass440.18
IUPAC Name3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[(2R)-2-methyl-4-(1-methylpyrazol-3-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1nnn(Cc2cc(Cl)ccc2C=CC(=O)N2CCN(c3ccn(C)n3)C[C@H]2C)n1
InChIInChI=1S/C21H25ClN8O/c1-15-13-28(20-8-9-27(3)25-20)10-11-29(15)21(31)7-5-17-4-6-19(22)12-18(17)14-30-24-16(2)23-26-30/h4-9,12,15H,10-11,13-14H2,1-3H3/t15-/m1/s1
InChIKeyCHIJUYYFVVIZRJ-OAHLLOKOSA-N
XLogP2.17
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.94
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[(2R)-2-methyl-4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 154065479
1-(azetidin-1-yl)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-en-1-one
CID 141438173
(E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 90645936
3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 123737882
3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(6-cyclopropyl-4,5-dihydropyridazin-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 123561764
(E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(5-methyltetrazol-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 90645760
3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(4-fluorophenyl)piperidin-1-yl]prop-2-en-1-one
CID 123608927
3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one
CID 123561428
(E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(4-fluorobenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 162664598
3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(2-oxo-2-piperidin-1-ylethoxy)piperidin-1-yl]prop-2-en-1-one
CID 123483956
3-[4-chloro-2-[(2-methyltetrazol-5-yl)methyl]phenyl]-1-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 154065464
(E)-1-[(2R)-4-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-2-methylpiperazin-1-yl]-3-[4-methyl-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-en-1-one
CID 146199280

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[(2R)-2-methyl-4-(1-methylpyrazol-3-yl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[(2R)-2-methyl-4-(1-methylpyrazol-3-yl)piperazin-1-yl]prop-2-en-1-one (CID 154065481) is 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[(2R)-2-methyl-4-(1-methylpyrazol-3-yl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[(2R)-2-methyl-4-(1-methylpyrazol-3-yl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[(2R)-2-methyl-4-(1-methylpyrazol-3-yl)piperazin-1-yl]prop-2-en-1-one is Cc1nnn(Cc2cc(Cl)ccc2C=CC(=O)N2CCN(c3ccn(C)n3)C[C@H]2C)n1.
What is the InChIKey of 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[(2R)-2-methyl-4-(1-methylpyrazol-3-yl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is CHIJUYYFVVIZRJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25ClN8O/c1-15-13-28(20-8-9-27(3)25-20)10-11-29(15)21(31)7-5-17-4-6-19(22)12-18(17)14-30-24-16(2)23-26-30/h4-9,12,15H,10-11,13-14H2,1-3H3/t15-/m1/s1.
What are the key properties of 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[(2R)-2-methyl-4-(1-methylpyrazol-3-yl)piperazin-1-yl]prop-2-en-1-one?
3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[(2R)-2-methyl-4-(1-methylpyrazol-3-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 440.94 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[(2R)-2-methyl-4-(1-methylpyrazol-3-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 154065481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).