N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

C21H17F2N3O3 — CID 90577593

IUPACN-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)NCC#CCOc3ccc(F)cc3F)[nH]n2)c1
InChIInChI=1S/C21H17F2N3O3/c1-28-16-6-4-5-14(11-16)18-13-19(26-25-18)21(27)24-9-2-3-10-29-20-8-7-15(22)12-17(20)23/h4-8,11-13H,9-10H2,1H3,(H,24,27)(H,25,26)
InChIKeyYDVQDJDMGRDVJO-UHFFFAOYSA-N
MW397.38 g/mol
LogP3.18
Rot. Bonds6

About N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 90577593) has the molecular formula C21H17F2N3O3 and a molecular weight of 397.38 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID90577593
Molecular FormulaC21H17F2N3O3
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC NameN-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)NCC#CCOc3ccc(F)cc3F)[nH]n2)c1
InChIInChI=1S/C21H17F2N3O3/c1-28-16-6-4-5-14(11-16)18-13-19(26-25-18)21(27)24-9-2-3-10-29-20-8-7-15(22)12-17(20)23/h4-8,11-13H,9-10H2,1H3,(H,24,27)(H,25,26)
InChIKeyYDVQDJDMGRDVJO-UHFFFAOYSA-N
XLogP3.18
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 19509626
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90576097
N-[4-(2-fluorophenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90574577
N-[4-(3-bromophenoxy)but-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 90576385
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 90577595
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-oxo-1H-pyridine-3-carboxamide
CID 90577578
N-[4-(3-bromophenoxy)but-2-ynyl]-3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90576392
3-(3-methoxyphenyl)-N-[2-(methylsulfamoyl)ethyl]-1H-pyrazole-5-carboxamide
CID 70776702
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(4-phenylphenyl)acetamide
CID 90577778
1-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(4-methoxyphenyl)urea
CID 90577857
N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 19509817
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3,5-dimethylbenzamide
CID 90577659

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide (CID 90577593) is N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide is COc1cccc(-c2cc(C(=O)NCC#CCOc3ccc(F)cc3F)[nH]n2)c1.
What is the InChIKey of N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is YDVQDJDMGRDVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O3/c1-28-16-6-4-5-14(11-16)18-13-19(26-25-18)21(27)24-9-2-3-10-29-20-8-7-15(22)12-17(20)23/h4-8,11-13H,9-10H2,1H3,(H,24,27)(H,25,26).
What are the key properties of N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide?
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 397.38 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 90577593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).