N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(methoxymethyl)benzamide

C22H22FN5O2 — CID 38307386

IUPACN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(methoxymethyl)benzamide
SMILESCOCc1cccc(C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)c1
InChIInChI=1S/C22H22FN5O2/c1-30-14-15-4-2-5-16(12-15)22(29)26-11-3-6-20-19(13-24)21(25)28(27-20)18-9-7-17(23)8-10-18/h2,4-5,7-10,12H,3,6,11,14,25H2,1H3,(H,26,29)
InChIKeyBZNRFNFEGHNQEO-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.97
Rot. Bonds8

About N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(methoxymethyl)benzamide

N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(methoxymethyl)benzamide (PubChem CID 38307386) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(methoxymethyl)benzamide.

Molecular Properties

Compound NameN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(methoxymethyl)benzamide
PubChem CID38307386
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC NameN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(methoxymethyl)benzamide
SMILESCOCc1cccc(C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)c1
InChIInChI=1S/C22H22FN5O2/c1-30-14-15-4-2-5-16(12-15)22(29)26-11-3-6-20-19(13-24)21(25)28(27-20)18-9-7-17(23)8-10-18/h2,4-5,7-10,12H,3,6,11,14,25H2,1H3,(H,26,29)
InChIKeyBZNRFNFEGHNQEO-UHFFFAOYSA-N
XLogP2.97
TPSA105.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4S,5S)-6-ethoxy-4-(4-fluorophenyl)-3-methyl-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 155555231
N-[(4R,5R)-6-ethoxy-4-(4-fluorophenyl)-3-methyl-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 155516053
N-[(4R,5R)-4-(4-fluorophenyl)-3-methyl-1-phenyl-6-propoxy-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 155516896
N-[3-(5-amino-4-cyano-1-(4-fluorophenyl)-1h-pyrazol-3-yl)propyl]benzamide
CID 39002763
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(morpholin-4-ylmethyl)benzamide
CID 56459370
N-[3-(5-amino-4-cyano-1-phenyl-1H-pyrazol-3-yl)propyl]benzamide
CID 2078814
ethyl 3-{3-t-butyl-5-[3-(4-fluorophenyl)ureido)-1H-pyrazol-1-yl}benzoate
CID 21867343
Ethyl 4-[3-tert-butyl-5-[(2,3-difluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate
CID 58851537
Ethyl 3-(3-t-butyl-5-[3-(2-fluorophenyl)ureido]-1h-pyrazol-1-yl)benzoate
CID 58851754
Ethyl 3-[3-butyl-5-[(2,3-difluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate
CID 143256345
Ethane;ethyl 4-[5-(methylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]benzoate;bis(prop-1-ene)
CID 143269506
N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-1-phenyl-6-propoxy-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 164940381

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(methoxymethyl)benzamide?
The IUPAC name of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(methoxymethyl)benzamide (CID 38307386) is N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(methoxymethyl)benzamide.
What is the SMILES notation for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(methoxymethyl)benzamide?
The canonical SMILES for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(methoxymethyl)benzamide is COCc1cccc(C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)c1.
What is the InChIKey of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(methoxymethyl)benzamide?
The InChIKey is BZNRFNFEGHNQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2/c1-30-14-15-4-2-5-16(12-15)22(29)26-11-3-6-20-19(13-24)21(25)28(27-20)18-9-7-17(23)8-10-18/h2,4-5,7-10,12H,3,6,11,14,25H2,1H3,(H,26,29).
What are the key properties of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(methoxymethyl)benzamide?
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(methoxymethyl)benzamide has a molecular weight of 407.45 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(methoxymethyl)benzamide is sourced from PubChem (CID 38307386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).