4-[[(E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enoyl]amino]-1-methyl-N-propylpyrazole-5-carboxamide

C25H28N4O4 — CID 19396217

IUPAC4-[[(E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enoyl]amino]-1-methyl-N-propylpyrazole-5-carboxamide
SMILESCCCNC(=O)c1c(NC(=O)/C=C/c2ccc(OC)c(COc3ccccc3)c2)cnn1C
InChIInChI=1S/C25H28N4O4/c1-4-14-26-25(31)24-21(16-27-29(24)2)28-23(30)13-11-18-10-12-22(32-3)19(15-18)17-33-20-8-6-5-7-9-20/h5-13,15-16H,4,14,17H2,1-3H3,(H,26,31)(H,28,30)/b13-11+
InChIKeyRZJCEAXOQIULNM-ACCUITESSA-N
MW448.52 g/mol
LogP3.80
Rot. Bonds10

About 4-[[(E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enoyl]amino]-1-methyl-N-propylpyrazole-5-carboxamide

4-[[(E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enoyl]amino]-1-methyl-N-propylpyrazole-5-carboxamide (PubChem CID 19396217) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 4-[[(E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enoyl]amino]-1-methyl-N-propylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[[(E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enoyl]amino]-1-methyl-N-propylpyrazole-5-carboxamide
PubChem CID19396217
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name4-[[(E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enoyl]amino]-1-methyl-N-propylpyrazole-5-carboxamide
SMILESCCCNC(=O)c1c(NC(=O)/C=C/c2ccc(OC)c(COc3ccccc3)c2)cnn1C
InChIInChI=1S/C25H28N4O4/c1-4-14-26-25(31)24-21(16-27-29(24)2)28-23(30)13-11-18-10-12-22(32-3)19(15-18)17-33-20-8-6-5-7-9-20/h5-13,15-16H,4,14,17H2,1-3H3,(H,26,31)(H,28,30)/b13-11+
InChIKeyRZJCEAXOQIULNM-ACCUITESSA-N
XLogP3.80
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[(E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enoyl]amino]-1-methylpyrazole-5-carboxamide
CID 19412227
(E)-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide
CID 19322741
(E)-N-[1-(ethoxymethyl)pyrazol-4-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide
CID 19340508
(E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543341
(E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide
CID 19410366
(E)-N-(1,3-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19346055
(E)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide
CID 19409568
(E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 19346342
4-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-1-methyl-N-propylpyrazole-5-carboxamide
CID 19396289
(E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]prop-2-enamide
CID 19400883
(E)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide
CID 19462853
(E)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543260

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enoyl]amino]-1-methyl-N-propylpyrazole-5-carboxamide?
The IUPAC name of 4-[[(E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enoyl]amino]-1-methyl-N-propylpyrazole-5-carboxamide (CID 19396217) is 4-[[(E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enoyl]amino]-1-methyl-N-propylpyrazole-5-carboxamide.
What is the SMILES notation for 4-[[(E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enoyl]amino]-1-methyl-N-propylpyrazole-5-carboxamide?
The canonical SMILES for 4-[[(E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enoyl]amino]-1-methyl-N-propylpyrazole-5-carboxamide is CCCNC(=O)c1c(NC(=O)/C=C/c2ccc(OC)c(COc3ccccc3)c2)cnn1C.
What is the InChIKey of 4-[[(E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enoyl]amino]-1-methyl-N-propylpyrazole-5-carboxamide?
The InChIKey is RZJCEAXOQIULNM-ACCUITESSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-4-14-26-25(31)24-21(16-27-29(24)2)28-23(30)13-11-18-10-12-22(32-3)19(15-18)17-33-20-8-6-5-7-9-20/h5-13,15-16H,4,14,17H2,1-3H3,(H,26,31)(H,28,30)/b13-11+.
What are the key properties of 4-[[(E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enoyl]amino]-1-methyl-N-propylpyrazole-5-carboxamide?
4-[[(E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enoyl]amino]-1-methyl-N-propylpyrazole-5-carboxamide has a molecular weight of 448.52 g/mol, XLogP of 3.80, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enoyl]amino]-1-methyl-N-propylpyrazole-5-carboxamide is sourced from PubChem (CID 19396217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).