1-[3-[[3,5-dimethyl-1-[(2-phenylphenoxy)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid

C25H25N5O4 — CID 19470887

IUPAC1-[3-[[3,5-dimethyl-1-[(2-phenylphenoxy)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCc1nn(COc2ccccc2-c2ccccc2)c(C)c1NC(=O)CCn1ccc(C(=O)O)n1
InChIInChI=1S/C25H25N5O4/c1-17-24(26-23(31)13-15-29-14-12-21(28-29)25(32)33)18(2)30(27-17)16-34-22-11-7-6-10-20(22)19-8-4-3-5-9-19/h3-12,14H,13,15-16H2,1-2H3,(H,26,31)(H,32,33)
InChIKeyPDMNESKHYQJDTB-UHFFFAOYSA-N
MW459.51 g/mol
LogP4.13
Rot. Bonds9

About 1-[3-[[3,5-dimethyl-1-[(2-phenylphenoxy)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid

1-[3-[[3,5-dimethyl-1-[(2-phenylphenoxy)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid (PubChem CID 19470887) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is 1-[3-[[3,5-dimethyl-1-[(2-phenylphenoxy)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[3,5-dimethyl-1-[(2-phenylphenoxy)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
PubChem CID19470887
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC Name1-[3-[[3,5-dimethyl-1-[(2-phenylphenoxy)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCc1nn(COc2ccccc2-c2ccccc2)c(C)c1NC(=O)CCn1ccc(C(=O)O)n1
InChIInChI=1S/C25H25N5O4/c1-17-24(26-23(31)13-15-29-14-12-21(28-29)25(32)33)18(2)30(27-17)16-34-22-11-7-6-10-20(22)19-8-4-3-5-9-19/h3-12,14H,13,15-16H2,1-2H3,(H,26,31)(H,32,33)
InChIKeyPDMNESKHYQJDTB-UHFFFAOYSA-N
XLogP4.13
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[3-[[3,5-dimethyl-1-[(2-phenylphenoxy)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid with MolForge

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Related Compounds

1-[3-[[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470895
1-[3-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470741
N-[3,5-dimethyl-1-[(2-phenylphenoxy)methyl]pyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493578
1-[3-[2-(difluoromethoxy)anilino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470686
1-[3-(2,3-dimethylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470518
N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylpyrazol-1-yl)propanamide
CID 19555850
1-[2-[[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19502336
1-[3-(3-chloro-4-methylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470648
5-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]amino]-5-oxopentanoic acid
CID 39853956
1-[3-oxo-3-(4-propan-2-ylanilino)propyl]pyrazole-3-carboxylic acid
CID 19470585
3-(2-phenylphenoxy)-N-(2,4,6-trimethylphenyl)propanamide
CID 52579450
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273336

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3,5-dimethyl-1-[(2-phenylphenoxy)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-[[3,5-dimethyl-1-[(2-phenylphenoxy)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid (CID 19470887) is 1-[3-[[3,5-dimethyl-1-[(2-phenylphenoxy)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-[[3,5-dimethyl-1-[(2-phenylphenoxy)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-[[3,5-dimethyl-1-[(2-phenylphenoxy)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid is Cc1nn(COc2ccccc2-c2ccccc2)c(C)c1NC(=O)CCn1ccc(C(=O)O)n1.
What is the InChIKey of 1-[3-[[3,5-dimethyl-1-[(2-phenylphenoxy)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The InChIKey is PDMNESKHYQJDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4/c1-17-24(26-23(31)13-15-29-14-12-21(28-29)25(32)33)18(2)30(27-17)16-34-22-11-7-6-10-20(22)19-8-4-3-5-9-19/h3-12,14H,13,15-16H2,1-2H3,(H,26,31)(H,32,33).
What are the key properties of 1-[3-[[3,5-dimethyl-1-[(2-phenylphenoxy)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
1-[3-[[3,5-dimethyl-1-[(2-phenylphenoxy)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid has a molecular weight of 459.51 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3,5-dimethyl-1-[(2-phenylphenoxy)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19470887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).