3-amino-2-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-3,4-dihydropyrazole-4-carboxylic acid

C29H31N5O5 — CID 70853580

IUPAC3-amino-2-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-3,4-dihydropyrazole-4-carboxylic acid
SMILESCOC(=O)N1CCC(c2ccc(COc3ccccc3-c3cccc(N4N=CC(C(=O)O)C4N)n3)cc2)CC1
InChIInChI=1S/C29H31N5O5/c1-38-29(37)33-15-13-21(14-16-33)20-11-9-19(10-12-20)18-39-25-7-3-2-5-22(25)24-6-4-8-26(32-24)34-27(30)23(17-31-34)28(35)36/h2-12,17,21,23,27H,13-16,18,30H2,1H3,(H,35,36)
InChIKeyAMDLDNHEZCXLDB-UHFFFAOYSA-N
MW529.60 g/mol
LogP4.06
Rot. Bonds7

About 3-amino-2-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-3,4-dihydropyrazole-4-carboxylic acid

3-amino-2-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-3,4-dihydropyrazole-4-carboxylic acid (PubChem CID 70853580) has the molecular formula C29H31N5O5 and a molecular weight of 529.60 g/mol. Its IUPAC name is 3-amino-2-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-3,4-dihydropyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-amino-2-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-3,4-dihydropyrazole-4-carboxylic acid
PubChem CID70853580
Molecular FormulaC29H31N5O5
Molecular Weight529.60 g/mol
Exact Mass529.23
IUPAC Name3-amino-2-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-3,4-dihydropyrazole-4-carboxylic acid
SMILESCOC(=O)N1CCC(c2ccc(COc3ccccc3-c3cccc(N4N=CC(C(=O)O)C4N)n3)cc2)CC1
InChIInChI=1S/C29H31N5O5/c1-38-29(37)33-15-13-21(14-16-33)20-11-9-19(10-12-20)18-39-25-7-3-2-5-22(25)24-6-4-8-26(32-24)34-27(30)23(17-31-34)28(35)36/h2-12,17,21,23,27H,13-16,18,30H2,1H3,(H,35,36)
InChIKeyAMDLDNHEZCXLDB-UHFFFAOYSA-N
XLogP4.06
TPSA130.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-amino-1-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
CID 59452027
3-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 87084808
methyl 3-[4-[[2-[6-[4-carboxyoxy-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-6-(trifluoromethyl)phenoxy]methyl]phenyl]azetidine-1-carboxylate
CID 122512611
2-[6-[2-[[7-ethyl-5-(1-methylsulfinylpiperidin-4-yl)cyclohepta-1,4,6-trien-1-yl]methoxy]phenyl]-2-pyridinyl]-3-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylic acid
CID 90872651
1-[6-[2-[[4-(1-methoxycarbonylazetidin-3-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 46897231
1-[6-[2-[[4-(1-acetylpiperidin-4-yl)-3-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 59452077
methyl 4-(4-fluorophenyl)piperidine-1-carboxylate
CID 70180289
ethyl 1-[6-[2-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 67159196
5-amino-1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
CID 59451961
7-(4-cyclopropylphenyl)-5-(2-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 143439433
5-methyl-1-[6-[2-[[4-[(4-methylphenoxy)methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
CID 71570465
1-[6-[3-chloro-2-[[4-[1-(dimethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 59452058

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-3,4-dihydropyrazole-4-carboxylic acid?
The IUPAC name of 3-amino-2-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-3,4-dihydropyrazole-4-carboxylic acid (CID 70853580) is 3-amino-2-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-3,4-dihydropyrazole-4-carboxylic acid.
What is the SMILES notation for 3-amino-2-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-3,4-dihydropyrazole-4-carboxylic acid?
The canonical SMILES for 3-amino-2-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-3,4-dihydropyrazole-4-carboxylic acid is COC(=O)N1CCC(c2ccc(COc3ccccc3-c3cccc(N4N=CC(C(=O)O)C4N)n3)cc2)CC1.
What is the InChIKey of 3-amino-2-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-3,4-dihydropyrazole-4-carboxylic acid?
The InChIKey is AMDLDNHEZCXLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O5/c1-38-29(37)33-15-13-21(14-16-33)20-11-9-19(10-12-20)18-39-25-7-3-2-5-22(25)24-6-4-8-26(32-24)34-27(30)23(17-31-34)28(35)36/h2-12,17,21,23,27H,13-16,18,30H2,1H3,(H,35,36).
What are the key properties of 3-amino-2-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-3,4-dihydropyrazole-4-carboxylic acid?
3-amino-2-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-3,4-dihydropyrazole-4-carboxylic acid has a molecular weight of 529.60 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-3,4-dihydropyrazole-4-carboxylic acid is sourced from PubChem (CID 70853580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).