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

C22H20N4O4 — CID 90580562

IUPACN-[4-(2-carbamoylphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccccc1-c1cc(C(=O)NCC#CCOc2ccccc2C(N)=O)[nH]n1
InChIInChI=1S/C22H20N4O4/c1-29-19-10-4-2-8-15(19)17-14-18(26-25-17)22(28)24-12-6-7-13-30-20-11-5-3-9-16(20)21(23)27/h2-5,8-11,14H,12-13H2,1H3,(H2,23,27)(H,24,28)(H,25,26)
InChIKeyMJERZVLWECKCCC-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.00
Rot. Bonds7

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

N-[4-(2-carbamoylphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 90580562) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is N-[4-(2-carbamoylphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(2-carbamoylphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID90580562
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC NameN-[4-(2-carbamoylphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccccc1-c1cc(C(=O)NCC#CCOc2ccccc2C(N)=O)[nH]n1
InChIInChI=1S/C22H20N4O4/c1-29-19-10-4-2-8-15(19)17-14-18(26-25-17)22(28)24-12-6-7-13-30-20-11-5-3-9-16(20)21(23)27/h2-5,8-11,14H,12-13H2,1H3,(H2,23,27)(H,24,28)(H,25,26)
InChIKeyMJERZVLWECKCCC-UHFFFAOYSA-N
XLogP2.00
TPSA119.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-fluorophenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90574577
3-(2-methoxyphenyl)-N-[3-(2-methoxyphenyl)prop-2-ynyl]-1H-pyrazole-5-carboxamide
CID 90549359
3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 156565673
2-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]but-2-ynoxy]benzamide
CID 71803254
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-6-methoxy-1H-indole-2-carboxamide
CID 90580572
2-(4-benzamidobut-2-ynoxy)benzamide
CID 90580452
N-[4-(2-methoxyphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 90575671
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide
CID 71803213
N-hydroxy-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 71601258
N-[4-(2-carbamoylphenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90580490
2-[4-[[2-(3-methoxyphenoxy)acetyl]amino]but-2-ynoxy]benzamide
CID 90580499
2-[4-[(2-methylsulfanylbenzoyl)amino]but-2-ynoxy]benzamide
CID 90580532

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-carbamoylphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[4-(2-carbamoylphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide (CID 90580562) is N-[4-(2-carbamoylphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-(2-carbamoylphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[4-(2-carbamoylphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide is COc1ccccc1-c1cc(C(=O)NCC#CCOc2ccccc2C(N)=O)[nH]n1.
What is the InChIKey of N-[4-(2-carbamoylphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is MJERZVLWECKCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-29-19-10-4-2-8-15(19)17-14-18(26-25-17)22(28)24-12-6-7-13-30-20-11-5-3-9-16(20)21(23)27/h2-5,8-11,14H,12-13H2,1H3,(H2,23,27)(H,24,28)(H,25,26).
What are the key properties of N-[4-(2-carbamoylphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide?
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 404.43 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-carbamoylphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 90580562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).