2-[3-[5-amino-1-[5-(3-cyanopropylcarbamoyl)-2-methylphenyl]pyrazole-4-carbonyl]phenoxy]acetic acid

C24H23N5O5 — CID 67335535

IUPAC2-[3-[5-amino-1-[5-(3-cyanopropylcarbamoyl)-2-methylphenyl]pyrazole-4-carbonyl]phenoxy]acetic acid
SMILESCc1ccc(C(=O)NCCCC#N)cc1-n1ncc(C(=O)c2cccc(OCC(=O)O)c2)c1N
InChIInChI=1S/C24H23N5O5/c1-15-7-8-17(24(33)27-10-3-2-9-25)12-20(15)29-23(26)19(13-28-29)22(32)16-5-4-6-18(11-16)34-14-21(30)31/h4-8,11-13H,2-3,10,14,26H2,1H3,(H,27,33)(H,30,31)
InChIKeyDKNGHNNVKGJTBC-UHFFFAOYSA-N
MW461.48 g/mol
LogP2.49
Rot. Bonds10

About 2-[3-[5-amino-1-[5-(3-cyanopropylcarbamoyl)-2-methylphenyl]pyrazole-4-carbonyl]phenoxy]acetic acid

2-[3-[5-amino-1-[5-(3-cyanopropylcarbamoyl)-2-methylphenyl]pyrazole-4-carbonyl]phenoxy]acetic acid (PubChem CID 67335535) has the molecular formula C24H23N5O5 and a molecular weight of 461.48 g/mol. Its IUPAC name is 2-[3-[5-amino-1-[5-(3-cyanopropylcarbamoyl)-2-methylphenyl]pyrazole-4-carbonyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[5-amino-1-[5-(3-cyanopropylcarbamoyl)-2-methylphenyl]pyrazole-4-carbonyl]phenoxy]acetic acid
PubChem CID67335535
Molecular FormulaC24H23N5O5
Molecular Weight461.48 g/mol
Exact Mass461.17
IUPAC Name2-[3-[5-amino-1-[5-(3-cyanopropylcarbamoyl)-2-methylphenyl]pyrazole-4-carbonyl]phenoxy]acetic acid
SMILESCc1ccc(C(=O)NCCCC#N)cc1-n1ncc(C(=O)c2cccc(OCC(=O)O)c2)c1N
InChIInChI=1S/C24H23N5O5/c1-15-7-8-17(24(33)27-10-3-2-9-25)12-20(15)29-23(26)19(13-28-29)22(32)16-5-4-6-18(11-16)34-14-21(30)31/h4-8,11-13H,2-3,10,14,26H2,1H3,(H,27,33)(H,30,31)
InChIKeyDKNGHNNVKGJTBC-UHFFFAOYSA-N
XLogP2.49
TPSA160.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[5-amino-4-[3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethoxy]benzoyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 58089036
3-(5-amino-4-benzoylpyrazol-1-yl)-4-methylbenzamide
CID 148806956
3-[5-amino-4-(3-chlorobenzoyl)pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 11440828
N-(3-cyanopropyl)-3-propoxybenzamide
CID 62920708
3-[5-amino-4-(3-methoxy-4-methylbenzoyl)pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 142992738
bis(3-(5-amino-4-benzoylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide);3-(5-amino-4-benzoylpyrazol-1-yl)-4-methylbenzoic acid;cyclopropanamine
CID 157110865
3-[5-amino-4-[1-[3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethoxy]phenyl]ethenyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 142992700
3-[5-amino-4-(4-methoxybenzoyl)pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 11486097
2-[3-(2-methoxyethylcarbamoyl)phenoxy]acetic acid
CID 28762787
[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]methanone
CID 5327067
N-(3-cyanopropyl)benzamide
CID 62666234
3-[5-amino-4-(1H-indole-5-carbonyl)pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 142313385

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-amino-1-[5-(3-cyanopropylcarbamoyl)-2-methylphenyl]pyrazole-4-carbonyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[5-amino-1-[5-(3-cyanopropylcarbamoyl)-2-methylphenyl]pyrazole-4-carbonyl]phenoxy]acetic acid (CID 67335535) is 2-[3-[5-amino-1-[5-(3-cyanopropylcarbamoyl)-2-methylphenyl]pyrazole-4-carbonyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[5-amino-1-[5-(3-cyanopropylcarbamoyl)-2-methylphenyl]pyrazole-4-carbonyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[5-amino-1-[5-(3-cyanopropylcarbamoyl)-2-methylphenyl]pyrazole-4-carbonyl]phenoxy]acetic acid is Cc1ccc(C(=O)NCCCC#N)cc1-n1ncc(C(=O)c2cccc(OCC(=O)O)c2)c1N.
What is the InChIKey of 2-[3-[5-amino-1-[5-(3-cyanopropylcarbamoyl)-2-methylphenyl]pyrazole-4-carbonyl]phenoxy]acetic acid?
The InChIKey is DKNGHNNVKGJTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O5/c1-15-7-8-17(24(33)27-10-3-2-9-25)12-20(15)29-23(26)19(13-28-29)22(32)16-5-4-6-18(11-16)34-14-21(30)31/h4-8,11-13H,2-3,10,14,26H2,1H3,(H,27,33)(H,30,31).
What are the key properties of 2-[3-[5-amino-1-[5-(3-cyanopropylcarbamoyl)-2-methylphenyl]pyrazole-4-carbonyl]phenoxy]acetic acid?
2-[3-[5-amino-1-[5-(3-cyanopropylcarbamoyl)-2-methylphenyl]pyrazole-4-carbonyl]phenoxy]acetic acid has a molecular weight of 461.48 g/mol, XLogP of 2.49, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-amino-1-[5-(3-cyanopropylcarbamoyl)-2-methylphenyl]pyrazole-4-carbonyl]phenoxy]acetic acid is sourced from PubChem (CID 67335535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).