N-[2-[3-[(2,6-dichloro-3,5-dimethoxyphenyl)methylamino]-1H-pyrazol-5-yl]phenyl]prop-2-enamide

C21H20Cl2N4O3 — CID 138457764

IUPACN-[2-[3-[(2,6-dichloro-3,5-dimethoxyphenyl)methylamino]-1H-pyrazol-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1-c1cc(NCc2c(Cl)c(OC)cc(OC)c2Cl)n[nH]1
InChIInChI=1S/C21H20Cl2N4O3/c1-4-19(28)25-14-8-6-5-7-12(14)15-9-18(27-26-15)24-11-13-20(22)16(29-2)10-17(30-3)21(13)23/h4-10H,1,11H2,2-3H3,(H,25,28)(H2,24,26,27)
InChIKeyLTZVRICLIVYONV-UHFFFAOYSA-N
MW447.32 g/mol
LogP5.14
Rot. Bonds8

About N-[2-[3-[(2,6-dichloro-3,5-dimethoxyphenyl)methylamino]-1H-pyrazol-5-yl]phenyl]prop-2-enamide

N-[2-[3-[(2,6-dichloro-3,5-dimethoxyphenyl)methylamino]-1H-pyrazol-5-yl]phenyl]prop-2-enamide (PubChem CID 138457764) has the molecular formula C21H20Cl2N4O3 and a molecular weight of 447.32 g/mol. Its IUPAC name is N-[2-[3-[(2,6-dichloro-3,5-dimethoxyphenyl)methylamino]-1H-pyrazol-5-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[3-[(2,6-dichloro-3,5-dimethoxyphenyl)methylamino]-1H-pyrazol-5-yl]phenyl]prop-2-enamide
PubChem CID138457764
Molecular FormulaC21H20Cl2N4O3
Molecular Weight447.32 g/mol
Exact Mass446.09
IUPAC NameN-[2-[3-[(2,6-dichloro-3,5-dimethoxyphenyl)methylamino]-1H-pyrazol-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1-c1cc(NCc2c(Cl)c(OC)cc(OC)c2Cl)n[nH]1
InChIInChI=1S/C21H20Cl2N4O3/c1-4-19(28)25-14-8-6-5-7-12(14)15-9-18(27-26-15)24-11-13-20(22)16(29-2)10-17(30-3)21(13)23/h4-10H,1,11H2,2-3H3,(H,25,28)(H2,24,26,27)
InChIKeyLTZVRICLIVYONV-UHFFFAOYSA-N
XLogP5.14
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.32
LogP ≤ 55.14
H-Bond Donors ≤ 53
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 N-[2-[3-[(2,6-dichloro-3,5-dimethoxyphenyl)methylamino]-1H-pyrazol-5-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[3-[(2,6-dichloro-3,5-dimethoxyphenyl)methylamino]-1H-pyrazol-5-yl]phenyl]prop-2-enamide (CID 138457764) is N-[2-[3-[(2,6-dichloro-3,5-dimethoxyphenyl)methylamino]-1H-pyrazol-5-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[3-[(2,6-dichloro-3,5-dimethoxyphenyl)methylamino]-1H-pyrazol-5-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[3-[(2,6-dichloro-3,5-dimethoxyphenyl)methylamino]-1H-pyrazol-5-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1-c1cc(NCc2c(Cl)c(OC)cc(OC)c2Cl)n[nH]1.
What is the InChIKey of N-[2-[3-[(2,6-dichloro-3,5-dimethoxyphenyl)methylamino]-1H-pyrazol-5-yl]phenyl]prop-2-enamide?
The InChIKey is LTZVRICLIVYONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O3/c1-4-19(28)25-14-8-6-5-7-12(14)15-9-18(27-26-15)24-11-13-20(22)16(29-2)10-17(30-3)21(13)23/h4-10H,1,11H2,2-3H3,(H,25,28)(H2,24,26,27).
What are the key properties of N-[2-[3-[(2,6-dichloro-3,5-dimethoxyphenyl)methylamino]-1H-pyrazol-5-yl]phenyl]prop-2-enamide?
N-[2-[3-[(2,6-dichloro-3,5-dimethoxyphenyl)methylamino]-1H-pyrazol-5-yl]phenyl]prop-2-enamide has a molecular weight of 447.32 g/mol, XLogP of 5.14, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(2,6-dichloro-3,5-dimethoxyphenyl)methylamino]-1H-pyrazol-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 138457764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).