4-[[[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-(furan-2-ylmethyl)amino]methyl]-N-methylbenzamide

C25H29ClN4O3 — CID 46598376

IUPAC4-[[[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-(furan-2-ylmethyl)amino]methyl]-N-methylbenzamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)N(Cc2ccc(C(=O)NC)cc2)Cc2ccco2)c1Cl
InChIInChI=1S/C25H29ClN4O3/c1-4-5-14-30-24(26)22(18(2)28-30)12-13-23(31)29(17-21-7-6-15-33-21)16-19-8-10-20(11-9-19)25(32)27-3/h6-13,15H,4-5,14,16-17H2,1-3H3,(H,27,32)/b13-12+
InChIKeyMBGQHJIPMBHHFN-OUKQBFOZSA-N
MW468.99 g/mol
LogP4.84
Rot. Bonds10

About 4-[[[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-(furan-2-ylmethyl)amino]methyl]-N-methylbenzamide

4-[[[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-(furan-2-ylmethyl)amino]methyl]-N-methylbenzamide (PubChem CID 46598376) has the molecular formula C25H29ClN4O3 and a molecular weight of 468.99 g/mol. Its IUPAC name is 4-[[[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-(furan-2-ylmethyl)amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-(furan-2-ylmethyl)amino]methyl]-N-methylbenzamide
PubChem CID46598376
Molecular FormulaC25H29ClN4O3
Molecular Weight468.99 g/mol
Exact Mass468.19
IUPAC Name4-[[[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-(furan-2-ylmethyl)amino]methyl]-N-methylbenzamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)N(Cc2ccc(C(=O)NC)cc2)Cc2ccco2)c1Cl
InChIInChI=1S/C25H29ClN4O3/c1-4-5-14-30-24(26)22(18(2)28-30)12-13-23(31)29(17-21-7-6-15-33-21)16-19-8-10-20(11-9-19)25(32)27-3/h6-13,15H,4-5,14,16-17H2,1-3H3,(H,27,32)/b13-12+
InChIKeyMBGQHJIPMBHHFN-OUKQBFOZSA-N
XLogP4.84
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.99
LogP ≤ 54.84
H-Bond Donors ≤ 51
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 4-[[[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-(furan-2-ylmethyl)amino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-(furan-2-ylmethyl)amino]methyl]-N-methylbenzamide (CID 46598376) is 4-[[[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-(furan-2-ylmethyl)amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-(furan-2-ylmethyl)amino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-(furan-2-ylmethyl)amino]methyl]-N-methylbenzamide is CCCCn1nc(C)c(/C=C/C(=O)N(Cc2ccc(C(=O)NC)cc2)Cc2ccco2)c1Cl.
What is the InChIKey of 4-[[[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-(furan-2-ylmethyl)amino]methyl]-N-methylbenzamide?
The InChIKey is MBGQHJIPMBHHFN-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H29ClN4O3/c1-4-5-14-30-24(26)22(18(2)28-30)12-13-23(31)29(17-21-7-6-15-33-21)16-19-8-10-20(11-9-19)25(32)27-3/h6-13,15H,4-5,14,16-17H2,1-3H3,(H,27,32)/b13-12+.
What are the key properties of 4-[[[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-(furan-2-ylmethyl)amino]methyl]-N-methylbenzamide?
4-[[[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-(furan-2-ylmethyl)amino]methyl]-N-methylbenzamide has a molecular weight of 468.99 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-(furan-2-ylmethyl)amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 46598376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).