N-[3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-4-(methoxymethyl)phenyl]prop-2-enamide

C22H22N4O2 — CID 140772808

IUPACN-[3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-4-(methoxymethyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(COC)c(-c2cnccc2-c2cnn(C3CC3)c2)c1
InChIInChI=1S/C22H22N4O2/c1-3-22(27)25-17-5-4-15(14-28-2)20(10-17)21-12-23-9-8-19(21)16-11-24-26(13-16)18-6-7-18/h3-5,8-13,18H,1,6-7,14H2,2H3,(H,25,27)
InChIKeyCHWKGBTUTYRBHN-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.22
Rot. Bonds7

About N-[3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-4-(methoxymethyl)phenyl]prop-2-enamide

N-[3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-4-(methoxymethyl)phenyl]prop-2-enamide (PubChem CID 140772808) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is N-[3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-4-(methoxymethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-4-(methoxymethyl)phenyl]prop-2-enamide
PubChem CID140772808
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC NameN-[3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-4-(methoxymethyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(COC)c(-c2cnccc2-c2cnn(C3CC3)c2)c1
InChIInChI=1S/C22H22N4O2/c1-3-22(27)25-17-5-4-15(14-28-2)20(10-17)21-12-23-9-8-19(21)16-11-24-26(13-16)18-6-7-18/h3-5,8-13,18H,1,6-7,14H2,2H3,(H,25,27)
InChIKeyCHWKGBTUTYRBHN-UHFFFAOYSA-N
XLogP4.22
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.22
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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Related Compounds

N-[3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-(methylsulfonylmethyl)phenyl]prop-2-enamide
CID 140772783
N-[3-[[7-(1-cyclopropylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641494
(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide
CID 126568526
(E)-but-2-enedioic acid;(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]prop-2-enamide
CID 162675406
(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide
CID 126568781
1-cyclopentyl-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]pyrazole-4-carboxamide
CID 166409137
N-[3-[[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 170777290
methyl 5-amino-2-(1-cyclopropylpyrazol-4-yl)benzoate
CID 162426999
methyl 2-[3-(1-cyclopentylpyrazol-4-yl)-4-hydroxyphenyl]acetate
CID 171369408
N-[2-(methoxymethyl)pyrimidin-5-yl]prop-2-enamide
CID 166414548
(E)-N-[4-(morpholin-4-ylmethyl)phenyl]-3-[4-[1-(oxetan-3-yl)pyrazol-4-yl]-3-pyridinyl]prop-2-enamide
CID 126568589
(E)-N-(3-hydroxy-4-methoxyphenyl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
CID 126568665

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-4-(methoxymethyl)phenyl]prop-2-enamide?
The IUPAC name of N-[3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-4-(methoxymethyl)phenyl]prop-2-enamide (CID 140772808) is N-[3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-4-(methoxymethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-4-(methoxymethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-4-(methoxymethyl)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(COC)c(-c2cnccc2-c2cnn(C3CC3)c2)c1.
What is the InChIKey of N-[3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-4-(methoxymethyl)phenyl]prop-2-enamide?
The InChIKey is CHWKGBTUTYRBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-3-22(27)25-17-5-4-15(14-28-2)20(10-17)21-12-23-9-8-19(21)16-11-24-26(13-16)18-6-7-18/h3-5,8-13,18H,1,6-7,14H2,2H3,(H,25,27).
What are the key properties of N-[3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-4-(methoxymethyl)phenyl]prop-2-enamide?
N-[3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-4-(methoxymethyl)phenyl]prop-2-enamide has a molecular weight of 374.44 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-4-(methoxymethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 140772808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).