3-amino-N-[(2S)-2-(3-chlorophenoxy)propyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

C26H26ClN5O3 — CID 121364589

IUPAC3-amino-N-[(2S)-2-(3-chlorophenoxy)propyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESC[C@@H](CNC(=O)c1cn(Cc2ccc(Cn3ccccc3=O)cc2)nc1N)Oc1cccc(Cl)c1
InChIInChI=1S/C26H26ClN5O3/c1-18(35-22-6-4-5-21(27)13-22)14-29-26(34)23-17-32(30-25(23)28)16-20-10-8-19(9-11-20)15-31-12-3-2-7-24(31)33/h2-13,17-18H,14-16H2,1H3,(H2,28,30)(H,29,34)/t18-/m0/s1
InChIKeyILFFTOFUUCFIFF-SFHVURJKSA-N
MW491.98 g/mol
LogP3.57
Rot. Bonds9

About 3-amino-N-[(2S)-2-(3-chlorophenoxy)propyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

3-amino-N-[(2S)-2-(3-chlorophenoxy)propyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 121364589) has the molecular formula C26H26ClN5O3 and a molecular weight of 491.98 g/mol. Its IUPAC name is 3-amino-N-[(2S)-2-(3-chlorophenoxy)propyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(2S)-2-(3-chlorophenoxy)propyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
PubChem CID121364589
Molecular FormulaC26H26ClN5O3
Molecular Weight491.98 g/mol
Exact Mass491.17
IUPAC Name3-amino-N-[(2S)-2-(3-chlorophenoxy)propyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESC[C@@H](CNC(=O)c1cn(Cc2ccc(Cn3ccccc3=O)cc2)nc1N)Oc1cccc(Cl)c1
InChIInChI=1S/C26H26ClN5O3/c1-18(35-22-6-4-5-21(27)13-22)14-29-26(34)23-17-32(30-25(23)28)16-20-10-8-19(9-11-20)15-31-12-3-2-7-24(31)33/h2-13,17-18H,14-16H2,1H3,(H2,28,30)(H,29,34)/t18-/m0/s1
InChIKeyILFFTOFUUCFIFF-SFHVURJKSA-N
XLogP3.57
TPSA104.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-amino-N-[(2S)-2-(3-chlorophenoxy)propyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide with MolForge

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Related Compounds

(15S)-20-chloro-19-fluoro-15-methyl-3-propan-2-yl-16-oxa-3,6,8,9,13-pentazatetracyclo[15.3.1.14,8.07,11]docosa-1(20),4(22),5,7(11),9,17(21),18-heptaen-12-one
CID 155556300
US10781181, Example 100
CID 121364592
US10364238, Example 59
CID 121365158
US10781181, Example 1
CID 132043552
US10781181, Example 12
CID 121364572
US10781181, Example 9
CID 121364614
US10781181, Example 10
CID 121364644
US10781181, Example 101
CID 121364669
US10364238, Example 2
CID 121365045
US11180484, Example 35
CID 121365126
US10246466, Example 11-1
CID 118256660
US10364238, Example 58
CID 121365068

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2S)-2-(3-chlorophenoxy)propyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 3-amino-N-[(2S)-2-(3-chlorophenoxy)propyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 121364589) is 3-amino-N-[(2S)-2-(3-chlorophenoxy)propyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-amino-N-[(2S)-2-(3-chlorophenoxy)propyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-amino-N-[(2S)-2-(3-chlorophenoxy)propyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is C[C@@H](CNC(=O)c1cn(Cc2ccc(Cn3ccccc3=O)cc2)nc1N)Oc1cccc(Cl)c1.
What is the InChIKey of 3-amino-N-[(2S)-2-(3-chlorophenoxy)propyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is ILFFTOFUUCFIFF-SFHVURJKSA-N. The full InChI is InChI=1S/C26H26ClN5O3/c1-18(35-22-6-4-5-21(27)13-22)14-29-26(34)23-17-32(30-25(23)28)16-20-10-8-19(9-11-20)15-31-12-3-2-7-24(31)33/h2-13,17-18H,14-16H2,1H3,(H2,28,30)(H,29,34)/t18-/m0/s1.
What are the key properties of 3-amino-N-[(2S)-2-(3-chlorophenoxy)propyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
3-amino-N-[(2S)-2-(3-chlorophenoxy)propyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 491.98 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2S)-2-(3-chlorophenoxy)propyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 121364589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).