N-[1-[4-[4-(3-propoxyphenoxy)phenyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide

C27H27N3O3 — CID 45487710

IUPACN-[1-[4-[4-(3-propoxyphenoxy)phenyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide
SMILESCCCOc1cccc(Oc2ccc(-c3ccc(C(C)NC(=O)c4cn[nH]c4)cc3)cc2)c1
InChIInChI=1S/C27H27N3O3/c1-3-15-32-25-5-4-6-26(16-25)33-24-13-11-22(12-14-24)21-9-7-20(8-10-21)19(2)30-27(31)23-17-28-29-18-23/h4-14,16-19H,3,15H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyINITZJYAMOMMSL-UHFFFAOYSA-N
MW441.53 g/mol
LogP6.15
Rot. Bonds9

About N-[1-[4-[4-(3-propoxyphenoxy)phenyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide

N-[1-[4-[4-(3-propoxyphenoxy)phenyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide (PubChem CID 45487710) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is N-[1-[4-[4-(3-propoxyphenoxy)phenyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[4-(3-propoxyphenoxy)phenyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide
PubChem CID45487710
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC NameN-[1-[4-[4-(3-propoxyphenoxy)phenyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide
SMILESCCCOc1cccc(Oc2ccc(-c3ccc(C(C)NC(=O)c4cn[nH]c4)cc3)cc2)c1
InChIInChI=1S/C27H27N3O3/c1-3-15-32-25-5-4-6-26(16-25)33-24-13-11-22(12-14-24)21-9-7-20(8-10-21)19(2)30-27(31)23-17-28-29-18-23/h4-14,16-19H,3,15H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyINITZJYAMOMMSL-UHFFFAOYSA-N
XLogP6.15
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-[4-[6-(4-propoxyphenoxy)-3-pyridinyl]phenyl]ethyl]acetamide
CID 45487729
N-(4-propoxyphenyl)-1H-pyrazole-4-carboxamide
CID 62328004
3-(2-phenoxyethoxy)-N-(1-phenylethyl)benzamide
CID 4954951
3-ethoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
CID 1252585
3-propoxy-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 60968015
4-[2-(4-fluorophenoxy)pyrimidin-5-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide
CID 95087279
N-(3-oxobutan-2-yl)-3-propoxybenzamide
CID 64996689
N-[3-(2-methoxyethoxy)phenyl]-1H-pyrazole-4-carboxamide
CID 54867752
N-[1-(3-nitrophenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 54867729
2-N,6-N-bis[(1R)-1-(6-hexoxynaphthalen-2-yl)ethyl]pyridine-2,6-dicarboxamide
CID 146672049
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-3-methoxybenzamide
CID 33300897
3-ethoxy-N-[(1R)-1-pyridin-4-ylethyl]benzamide
CID 40637184

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[4-(3-propoxyphenoxy)phenyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[1-[4-[4-(3-propoxyphenoxy)phenyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide (CID 45487710) is N-[1-[4-[4-(3-propoxyphenoxy)phenyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[1-[4-[4-(3-propoxyphenoxy)phenyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[1-[4-[4-(3-propoxyphenoxy)phenyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide is CCCOc1cccc(Oc2ccc(-c3ccc(C(C)NC(=O)c4cn[nH]c4)cc3)cc2)c1.
What is the InChIKey of N-[1-[4-[4-(3-propoxyphenoxy)phenyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide?
The InChIKey is INITZJYAMOMMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-3-15-32-25-5-4-6-26(16-25)33-24-13-11-22(12-14-24)21-9-7-20(8-10-21)19(2)30-27(31)23-17-28-29-18-23/h4-14,16-19H,3,15H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of N-[1-[4-[4-(3-propoxyphenoxy)phenyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide?
N-[1-[4-[4-(3-propoxyphenoxy)phenyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide has a molecular weight of 441.53 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[4-(3-propoxyphenoxy)phenyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 45487710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).