methyl 3-[6-[3-(tert-butylcarbamoyl)-1-pyridin-3-ylpyrazol-5-yl]-3-pyridinyl]propanoate

C22H25N5O3 — CID 23143591

IUPACmethyl 3-[6-[3-(tert-butylcarbamoyl)-1-pyridin-3-ylpyrazol-5-yl]-3-pyridinyl]propanoate
SMILESCOC(=O)CCc1ccc(-c2cc(C(=O)NC(C)(C)C)nn2-c2cccnc2)nc1
InChIInChI=1S/C22H25N5O3/c1-22(2,3)25-21(29)18-12-19(27(26-18)16-6-5-11-23-14-16)17-9-7-15(13-24-17)8-10-20(28)30-4/h5-7,9,11-14H,8,10H2,1-4H3,(H,25,29)
InChIKeyNNXWTTDANAGMKP-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.96
Rot. Bonds6

About methyl 3-[6-[3-(tert-butylcarbamoyl)-1-pyridin-3-ylpyrazol-5-yl]-3-pyridinyl]propanoate

methyl 3-[6-[3-(tert-butylcarbamoyl)-1-pyridin-3-ylpyrazol-5-yl]-3-pyridinyl]propanoate (PubChem CID 23143591) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl 3-[6-[3-(tert-butylcarbamoyl)-1-pyridin-3-ylpyrazol-5-yl]-3-pyridinyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[6-[3-(tert-butylcarbamoyl)-1-pyridin-3-ylpyrazol-5-yl]-3-pyridinyl]propanoate
PubChem CID23143591
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Namemethyl 3-[6-[3-(tert-butylcarbamoyl)-1-pyridin-3-ylpyrazol-5-yl]-3-pyridinyl]propanoate
SMILESCOC(=O)CCc1ccc(-c2cc(C(=O)NC(C)(C)C)nn2-c2cccnc2)nc1
InChIInChI=1S/C22H25N5O3/c1-22(2,3)25-21(29)18-12-19(27(26-18)16-6-5-11-23-14-16)17-9-7-15(13-24-17)8-10-20(28)30-4/h5-7,9,11-14H,8,10H2,1-4H3,(H,25,29)
InChIKeyNNXWTTDANAGMKP-UHFFFAOYSA-N
XLogP2.96
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[6-[3-(tert-butylcarbamoyl)-1-pyridin-3-ylpyrazol-5-yl]-3-pyridinyl]propanoate with MolForge

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Related Compounds

5-[5-(acetamidomethyl)-2-pyridinyl]-N-tert-butyl-1-pyridin-3-ylpyrazole-3-carboxamide
CID 23143604
N-tert-butyl-5-(6-methylpyridazin-3-yl)-1-pyridin-3-ylpyrazole-3-carboxamide
CID 23143690
N-(1-hydroxy-2-methylpropan-2-yl)-5-(5-methyl-2-pyridinyl)-1-pyridin-3-ylpyrazole-3-carboxamide
CID 23143796
N-(1-fluoro-2-methylpropan-2-yl)-5-(5-methyl-2-pyridinyl)-1-pyridin-3-ylpyrazole-3-carboxamide
CID 23143688
6-[3-[(1-fluoro-2-methylpropan-2-yl)carbamoyl]-1-pyridin-3-ylpyrazol-5-yl]pyridine-3-carboxamide
CID 23143470
5-(5-chloro-2-pyridinyl)-N-(2-hydroxy-2-methylpropyl)-1-pyridin-3-ylpyrazole-3-carboxamide
CID 69477331
(111C)methyl 3-pyridin-3-ylpropanoate
CID 11816043
N-[4-(carbamoylamino)butyl]-5-(5-methyl-2-pyridinyl)-1-pyridin-3-ylpyrazole-3-carboxamide
CID 71205995
ethyl 5-(5-methylpyrazin-2-yl)-1-pyridin-3-ylpyrazole-3-carboxylate
CID 23143622
(4,4-difluoropiperidin-1-yl)-[5-(5-methoxy-2-pyridinyl)-1-pyridin-3-ylpyrazol-3-yl]methanone
CID 59684378
[5-(5-chloro-2-pyridinyl)-1-pyridin-3-ylpyrazol-3-yl]-[3-(dimethylamino)azetidin-1-yl]methanone
CID 59684382
methyl 5-(6-methoxy-3-pyridinyl)-1-pyridin-3-ylpyrazole-3-carboxylate
CID 23143466

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[3-(tert-butylcarbamoyl)-1-pyridin-3-ylpyrazol-5-yl]-3-pyridinyl]propanoate?
The IUPAC name of methyl 3-[6-[3-(tert-butylcarbamoyl)-1-pyridin-3-ylpyrazol-5-yl]-3-pyridinyl]propanoate (CID 23143591) is methyl 3-[6-[3-(tert-butylcarbamoyl)-1-pyridin-3-ylpyrazol-5-yl]-3-pyridinyl]propanoate.
What is the SMILES notation for methyl 3-[6-[3-(tert-butylcarbamoyl)-1-pyridin-3-ylpyrazol-5-yl]-3-pyridinyl]propanoate?
The canonical SMILES for methyl 3-[6-[3-(tert-butylcarbamoyl)-1-pyridin-3-ylpyrazol-5-yl]-3-pyridinyl]propanoate is COC(=O)CCc1ccc(-c2cc(C(=O)NC(C)(C)C)nn2-c2cccnc2)nc1.
What is the InChIKey of methyl 3-[6-[3-(tert-butylcarbamoyl)-1-pyridin-3-ylpyrazol-5-yl]-3-pyridinyl]propanoate?
The InChIKey is NNXWTTDANAGMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-22(2,3)25-21(29)18-12-19(27(26-18)16-6-5-11-23-14-16)17-9-7-15(13-24-17)8-10-20(28)30-4/h5-7,9,11-14H,8,10H2,1-4H3,(H,25,29).
What are the key properties of methyl 3-[6-[3-(tert-butylcarbamoyl)-1-pyridin-3-ylpyrazol-5-yl]-3-pyridinyl]propanoate?
methyl 3-[6-[3-(tert-butylcarbamoyl)-1-pyridin-3-ylpyrazol-5-yl]-3-pyridinyl]propanoate has a molecular weight of 407.47 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[3-(tert-butylcarbamoyl)-1-pyridin-3-ylpyrazol-5-yl]-3-pyridinyl]propanoate is sourced from PubChem (CID 23143591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).