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

C21H18FN3O3 — CID 90574577

IUPACN-[4-(2-fluorophenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccccc1-c1cc(C(=O)NCC#CCOc2ccccc2F)[nH]n1
InChIInChI=1S/C21H18FN3O3/c1-27-19-10-4-2-8-15(19)17-14-18(25-24-17)21(26)23-12-6-7-13-28-20-11-5-3-9-16(20)22/h2-5,8-11,14H,12-13H2,1H3,(H,23,26)(H,24,25)
InChIKeySBXVYWBWBVTAHR-UHFFFAOYSA-N
MW379.39 g/mol
LogP3.04
Rot. Bonds6

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

N-[4-(2-fluorophenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 90574577) has the molecular formula C21H18FN3O3 and a molecular weight of 379.39 g/mol. Its IUPAC name is N-[4-(2-fluorophenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(2-fluorophenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID90574577
Molecular FormulaC21H18FN3O3
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC NameN-[4-(2-fluorophenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccccc1-c1cc(C(=O)NCC#CCOc2ccccc2F)[nH]n1
InChIInChI=1S/C21H18FN3O3/c1-27-19-10-4-2-8-15(19)17-14-18(25-24-17)21(26)23-12-6-7-13-28-20-11-5-3-9-16(20)22/h2-5,8-11,14H,12-13H2,1H3,(H,23,26)(H,24,25)
InChIKeySBXVYWBWBVTAHR-UHFFFAOYSA-N
XLogP3.04
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.04
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-(2-carbamoylphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90580562
3-(2-methoxyphenyl)-N-[3-(2-methoxyphenyl)prop-2-ynyl]-1H-pyrazole-5-carboxamide
CID 90549359
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90577593
N-[4-(2-fluorophenoxy)but-2-ynyl]-1H-indole-2-carboxamide
CID 90574335
N-hydroxy-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 71601258
N-[4-(2-methoxyphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 90575671
N-[4-(3-bromophenoxy)but-2-ynyl]-3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90576392
3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 156565673
N-(1-hydroxy-2-methylpropan-2-yl)-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 110000867
N-[4-(2-fluorophenoxy)but-2-ynyl]-2,2-dimethylpropanamide
CID 90574385
N-[4-(2-fluorophenoxy)but-2-ynyl]-4-methylthiophene-2-carboxamide
CID 90574583
N-[4-(2-fluorophenoxy)but-2-ynyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 90574343

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-fluorophenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[4-(2-fluorophenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide (CID 90574577) is N-[4-(2-fluorophenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-(2-fluorophenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[4-(2-fluorophenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide is COc1ccccc1-c1cc(C(=O)NCC#CCOc2ccccc2F)[nH]n1.
What is the InChIKey of N-[4-(2-fluorophenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is SBXVYWBWBVTAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3/c1-27-19-10-4-2-8-15(19)17-14-18(25-24-17)21(26)23-12-6-7-13-28-20-11-5-3-9-16(20)22/h2-5,8-11,14H,12-13H2,1H3,(H,23,26)(H,24,25).
What are the key properties of N-[4-(2-fluorophenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide?
N-[4-(2-fluorophenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 379.39 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-fluorophenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 90574577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).