N-[3-(4-carbamoylphenyl)prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide

C23H22N4O5 — CID 90549914

IUPACN-[3-(4-carbamoylphenyl)prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1cc(-c2cc(C(=O)NCC#Cc3ccc(C(N)=O)cc3)[nH]n2)cc(OC)c1OC
InChIInChI=1S/C23H22N4O5/c1-30-19-11-16(12-20(31-2)21(19)32-3)17-13-18(27-26-17)23(29)25-10-4-5-14-6-8-15(9-7-14)22(24)28/h6-9,11-13H,10H2,1-3H3,(H2,24,28)(H,25,29)(H,26,27)
InChIKeyILGDWIYTNYLPNI-UHFFFAOYSA-N
MW434.45 g/mol
LogP1.98
Rot. Bonds7

About N-[3-(4-carbamoylphenyl)prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide

N-[3-(4-carbamoylphenyl)prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 90549914) has the molecular formula C23H22N4O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is N-[3-(4-carbamoylphenyl)prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(4-carbamoylphenyl)prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID90549914
Molecular FormulaC23H22N4O5
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC NameN-[3-(4-carbamoylphenyl)prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1cc(-c2cc(C(=O)NCC#Cc3ccc(C(N)=O)cc3)[nH]n2)cc(OC)c1OC
InChIInChI=1S/C23H22N4O5/c1-30-19-11-16(12-20(31-2)21(19)32-3)17-13-18(27-26-17)23(29)25-10-4-5-14-6-8-15(9-7-14)22(24)28/h6-9,11-13H,10H2,1-3H3,(H2,24,28)(H,25,29)(H,26,27)
InChIKeyILGDWIYTNYLPNI-UHFFFAOYSA-N
XLogP1.98
TPSA128.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90550190
4-[3-[(3,4,5-trimethoxyphenyl)carbamoylamino]prop-1-ynyl]benzamide
CID 90553402
N-(4-pyridin-3-yloxybut-2-ynyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90579027
4-[3-[(2,3-dimethoxyphenyl)carbamoylamino]prop-1-ynyl]benzamide
CID 90553408
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 90549955
4-(3,4,5-trimethoxyphenyl)benzamide
CID 39746262
N-[3-(4-acetylphenyl)prop-2-ynyl]-3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxamide
CID 90549635
4-[3-[(4-bromobenzoyl)amino]prop-1-ynyl]benzamide
CID 90549771
4-[3-[(4-chlorobenzoyl)amino]prop-1-ynyl]benzamide
CID 90549768
3-(2-methoxyphenyl)-N-[3-(2-methoxyphenyl)prop-2-ynyl]-1H-pyrazole-5-carboxamide
CID 90549359
N-(benzenesulfonyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 171617358
3-(3,4-dimethoxyphenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-1H-pyrazole-5-carboxamide
CID 71704281

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-carbamoylphenyl)prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[3-(4-carbamoylphenyl)prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide (CID 90549914) is N-[3-(4-carbamoylphenyl)prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[3-(4-carbamoylphenyl)prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[3-(4-carbamoylphenyl)prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide is COc1cc(-c2cc(C(=O)NCC#Cc3ccc(C(N)=O)cc3)[nH]n2)cc(OC)c1OC.
What is the InChIKey of N-[3-(4-carbamoylphenyl)prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is ILGDWIYTNYLPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5/c1-30-19-11-16(12-20(31-2)21(19)32-3)17-13-18(27-26-17)23(29)25-10-4-5-14-6-8-15(9-7-14)22(24)28/h6-9,11-13H,10H2,1-3H3,(H2,24,28)(H,25,29)(H,26,27).
What are the key properties of N-[3-(4-carbamoylphenyl)prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide?
N-[3-(4-carbamoylphenyl)prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 434.45 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-carbamoylphenyl)prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 90549914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).