cyanomethyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate

C16H13Cl2N3O2 — CID 2399995

IUPACcyanomethyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C/C(=O)OCC#N
InChIInChI=1S/C16H13Cl2N3O2/c1-11-13(6-7-15(22)23-9-8-19)16(18)21(20-11)10-12-4-2-3-5-14(12)17/h2-7H,9-10H2,1H3/b7-6+
InChIKeyJKAPNJYONNASKC-VOTSOKGWSA-N
MW350.21 g/mol
LogP3.63
Rot. Bonds5

About cyanomethyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate

cyanomethyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 2399995) has the molecular formula C16H13Cl2N3O2 and a molecular weight of 350.21 g/mol. Its IUPAC name is cyanomethyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Namecyanomethyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
PubChem CID2399995
Molecular FormulaC16H13Cl2N3O2
Molecular Weight350.21 g/mol
Exact Mass349.04
IUPAC Namecyanomethyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C/C(=O)OCC#N
InChIInChI=1S/C16H13Cl2N3O2/c1-11-13(6-7-15(22)23-9-8-19)16(18)21(20-11)10-12-4-2-3-5-14(12)17/h2-7H,9-10H2,1H3/b7-6+
InChIKeyJKAPNJYONNASKC-VOTSOKGWSA-N
XLogP3.63
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of cyanomethyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (CID 2399995) is cyanomethyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for cyanomethyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for cyanomethyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is Cc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C/C(=O)OCC#N.
What is the InChIKey of cyanomethyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
The InChIKey is JKAPNJYONNASKC-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H13Cl2N3O2/c1-11-13(6-7-15(22)23-9-8-19)16(18)21(20-11)10-12-4-2-3-5-14(12)17/h2-7H,9-10H2,1H3/b7-6+.
What are the key properties of cyanomethyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
cyanomethyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 350.21 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 2399995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).