(2E)-N-[5-[2,5-bis(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide

C19H16F4N6O3 — CID 138690571

IUPAC(2E)-N-[5-[2,5-bis(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide
SMILESC=NN1C=CC=N/C1=C(/C)C(=O)Nc1cn[nH]c1-c1cc(OC(F)F)ccc1OC(F)F
InChIInChI=1S/C19H16F4N6O3/c1-10(16-25-6-3-7-29(16)24-2)17(30)27-13-9-26-28-15(13)12-8-11(31-18(20)21)4-5-14(12)32-19(22)23/h3-9,18-19H,2H2,1H3,(H,26,28)(H,27,30)/b16-10+
InChIKeyLVMAYVHQXXYCBZ-MHWRWJLKSA-N
MW452.37 g/mol
LogP3.97
Rot. Bonds8

About (2E)-N-[5-[2,5-bis(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide

(2E)-N-[5-[2,5-bis(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide (PubChem CID 138690571) has the molecular formula C19H16F4N6O3 and a molecular weight of 452.37 g/mol. Its IUPAC name is (2E)-N-[5-[2,5-bis(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide.

Molecular Properties

Compound Name(2E)-N-[5-[2,5-bis(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide
PubChem CID138690571
Molecular FormulaC19H16F4N6O3
Molecular Weight452.37 g/mol
Exact Mass452.12
IUPAC Name(2E)-N-[5-[2,5-bis(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide
SMILESC=NN1C=CC=N/C1=C(/C)C(=O)Nc1cn[nH]c1-c1cc(OC(F)F)ccc1OC(F)F
InChIInChI=1S/C19H16F4N6O3/c1-10(16-25-6-3-7-29(16)24-2)17(30)27-13-9-26-28-15(13)12-8-11(31-18(20)21)4-5-14(12)32-19(22)23/h3-9,18-19H,2H2,1H3,(H,26,28)(H,27,30)/b16-10+
InChIKeyLVMAYVHQXXYCBZ-MHWRWJLKSA-N
XLogP3.97
TPSA104.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.37
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2,5-dimethoxyphenyl)-5-methyl-1H-pyrazol-4-yl]-2,2-dimethylpropanamide
CID 42685753
N-[3-(2,5-dimethoxyphenyl)-5-methyl-1H-pyrazol-4-yl]-2-methylpropanamide
CID 42685758
N~1~-[3-(2,5-dimethoxyphenyl)-5-methyl-1H-pyrazol-4-yl]-1-cyclopropanecarboxamide
CID 42685759
N-[3-(2,5-dimethoxyphenyl)-5-ethyl-1H-pyrazol-4-yl]acetamide
CID 42685782
N-[3-(2,5-dimethoxyphenyl)-5-(oxan-4-yl)-1H-pyrazol-4-yl]-2-methylpropanamide
CID 42685823
N-[5-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135200217
N-[5-[5-(difluoromethoxy)-2,3-dihydro-1-benzofuran-6-yl]-1H-pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135200234
(2E)-N-[3-[2-(difluoromethoxy)-5-(difluoromethyl)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide
CID 138690572
4-[4-(difluoromethoxy)-3-[4-[[(2E)-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanoyl]amino]-1H-pyrazol-5-yl]phenoxy]-N,N-dimethylbenzamide
CID 138690594
N-[5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1H-pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 139421426
1-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-2H-pyrazolo[1,5-a]pyrimidine
CID 141405347
1-[5-[2-(difluoromethoxy)-5-fluorophenyl]-1H-pyrazol-4-yl]-2H-pyrazolo[1,5-a]pyrimidine
CID 141405392

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[5-[2,5-bis(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide?
The IUPAC name of (2E)-N-[5-[2,5-bis(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide (CID 138690571) is (2E)-N-[5-[2,5-bis(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide.
What is the SMILES notation for (2E)-N-[5-[2,5-bis(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide?
The canonical SMILES for (2E)-N-[5-[2,5-bis(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide is C=NN1C=CC=N/C1=C(/C)C(=O)Nc1cn[nH]c1-c1cc(OC(F)F)ccc1OC(F)F.
What is the InChIKey of (2E)-N-[5-[2,5-bis(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide?
The InChIKey is LVMAYVHQXXYCBZ-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H16F4N6O3/c1-10(16-25-6-3-7-29(16)24-2)17(30)27-13-9-26-28-15(13)12-8-11(31-18(20)21)4-5-14(12)32-19(22)23/h3-9,18-19H,2H2,1H3,(H,26,28)(H,27,30)/b16-10+.
What are the key properties of (2E)-N-[5-[2,5-bis(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide?
(2E)-N-[5-[2,5-bis(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide has a molecular weight of 452.37 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[5-[2,5-bis(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide is sourced from PubChem (CID 138690571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).