N-[[5-(dimethylamino)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-2-fluoro-N-(furan-2-ylmethyl)benzamide

C26H27FN4O2 — CID 51068742

IUPACN-[[5-(dimethylamino)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-2-fluoro-N-(furan-2-ylmethyl)benzamide
SMILESCCc1nn(-c2ccccc2)c(N(C)C)c1CN(Cc1ccco1)C(=O)c1ccccc1F
InChIInChI=1S/C26H27FN4O2/c1-4-24-22(25(29(2)3)31(28-24)19-11-6-5-7-12-19)18-30(17-20-13-10-16-33-20)26(32)21-14-8-9-15-23(21)27/h5-16H,4,17-18H2,1-3H3
InChIKeyGRVMQJWLAAITTR-UHFFFAOYSA-N
MW446.53 g/mol
LogP5.08
Rot. Bonds8

About N-[[5-(dimethylamino)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-2-fluoro-N-(furan-2-ylmethyl)benzamide

N-[[5-(dimethylamino)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-2-fluoro-N-(furan-2-ylmethyl)benzamide (PubChem CID 51068742) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is N-[[5-(dimethylamino)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-2-fluoro-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[[5-(dimethylamino)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-2-fluoro-N-(furan-2-ylmethyl)benzamide
PubChem CID51068742
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC NameN-[[5-(dimethylamino)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-2-fluoro-N-(furan-2-ylmethyl)benzamide
SMILESCCc1nn(-c2ccccc2)c(N(C)C)c1CN(Cc1ccco1)C(=O)c1ccccc1F
InChIInChI=1S/C26H27FN4O2/c1-4-24-22(25(29(2)3)31(28-24)19-11-6-5-7-12-19)18-30(17-20-13-10-16-33-20)26(32)21-14-8-9-15-23(21)27/h5-16H,4,17-18H2,1-3H3
InChIKeyGRVMQJWLAAITTR-UHFFFAOYSA-N
XLogP5.08
TPSA54.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-furylmethyl)-5-[(4-methylbenzoyl)amino]-1-phenyl-1H-pyrazole-4-carboxamide
CID 1037536
6-(2-Furyl)-1,5-bis(p-tolyl)pyrazolo[3,4-d]pyrimidin-4-one
CID 9550876
6-(2-furyl)-5-(4-methoxyphenyl)-1-(2-methylphenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 15990607
{4-[2-(3-Fluoro-phenyl)-5,6-dimethyl-pyrazolo[1,5-a]pyrimidin-7-yl]-piperazin-1-yl}-furan-2-yl-methanone
CID 1434724
N-(2-furylmethyl)-7-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 807565
N-Furan-2-ylmethyl-2-(4-oxo-1-p-tolyl-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl)-acetamide
CID 646968
{4-[2-(3-Fluoro-phenyl)-5-methyl-pyrazolo[1,5-a]pyrimidin-7-yl]-piperazin-1-yl}-furan-2-yl-methanone
CID 648347
N-(3-tert-butyl-1-phenylpyrazol-5-yl)furan-2-carboxamide
CID 2473696
N-(2-(3-(3-tert-butyl-5-(3-phenylureido)-1H-pyrazol-1-yl)benzylamino)-2-oxoethyl)furan-2-carboxamide
CID 49862398
6-(2-furyl)-1,5-diphenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 1347913
6-(2-furyl)-1-(2-methylphenyl)-5-(4-methylphenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 9550120
6-(Furan-2-YL)-1-(2-methylphenyl)-5-(3-methylphenyl)-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-4-one
CID 15990610

Frequently Asked Questions

What is the IUPAC name of N-[[5-(dimethylamino)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-2-fluoro-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of N-[[5-(dimethylamino)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-2-fluoro-N-(furan-2-ylmethyl)benzamide (CID 51068742) is N-[[5-(dimethylamino)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-2-fluoro-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for N-[[5-(dimethylamino)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-2-fluoro-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for N-[[5-(dimethylamino)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-2-fluoro-N-(furan-2-ylmethyl)benzamide is CCc1nn(-c2ccccc2)c(N(C)C)c1CN(Cc1ccco1)C(=O)c1ccccc1F.
What is the InChIKey of N-[[5-(dimethylamino)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-2-fluoro-N-(furan-2-ylmethyl)benzamide?
The InChIKey is GRVMQJWLAAITTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-4-24-22(25(29(2)3)31(28-24)19-11-6-5-7-12-19)18-30(17-20-13-10-16-33-20)26(32)21-14-8-9-15-23(21)27/h5-16H,4,17-18H2,1-3H3.
What are the key properties of N-[[5-(dimethylamino)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-2-fluoro-N-(furan-2-ylmethyl)benzamide?
N-[[5-(dimethylamino)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-2-fluoro-N-(furan-2-ylmethyl)benzamide has a molecular weight of 446.53 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(dimethylamino)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-2-fluoro-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 51068742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).